Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27:43 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 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 46 46 13 2899 2899 433 Max 48 48 14 2902 2902 437 Sum 1669 1669 481 104427 104427 15665 bravais-lattice index = 14 lattice parameter (alat) = 8.0880 a.u. unit-cell volume = 1080.0563 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.088027 celldm(2)= 1.000000 celldm(3)= 2.041355 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 2.041355 ) 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 0.489871 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) P 5.00 30.97380 P( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1632902), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1632902), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1632902), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1632902), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1632902), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1632902), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1632902), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1632902), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1632902), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1632902), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 104427 G-vectors FFT dimensions: ( 48, 48, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 770, 70) NL pseudopotentials 1.53 Mb ( 385, 260) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2902) G-vector shells 0.01 Mb ( 1366) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.29 Mb ( 770, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.56 Mb ( 260, 2, 70) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 57.92226, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 76.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 12.8 secs total energy = -516.00485940 Ry Harris-Foulkes estimate = -517.04216649 Ry estimated scf accuracy < 1.31198855 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.5 total cpu time spent up to now is 21.1 secs total energy = -514.06292276 Ry Harris-Foulkes estimate = -518.41246336 Ry estimated scf accuracy < 21.58267043 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.8 total cpu time spent up to now is 30.4 secs total energy = -514.71509026 Ry Harris-Foulkes estimate = -517.86724396 Ry estimated scf accuracy < 31.79065304 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 5.4 total cpu time spent up to now is 38.7 secs total energy = -516.65478734 Ry Harris-Foulkes estimate = -516.70984160 Ry estimated scf accuracy < 0.21475636 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 5.4 total cpu time spent up to now is 45.8 secs total energy = -516.67328825 Ry Harris-Foulkes estimate = -516.68235234 Ry estimated scf accuracy < 0.09101226 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.6 total cpu time spent up to now is 51.1 secs total energy = -516.66931428 Ry Harris-Foulkes estimate = -516.67575874 Ry estimated scf accuracy < 0.06697939 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.6 total cpu time spent up to now is 56.4 secs total energy = -516.66725749 Ry Harris-Foulkes estimate = -516.67093516 Ry estimated scf accuracy < 0.03436042 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 3.4 total cpu time spent up to now is 62.5 secs total energy = -516.66645053 Ry Harris-Foulkes estimate = -516.66883402 Ry estimated scf accuracy < 0.01468561 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 4.0 total cpu time spent up to now is 69.0 secs total energy = -516.66779416 Ry Harris-Foulkes estimate = -516.66791379 Ry estimated scf accuracy < 0.00038753 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-07, avg # of iterations = 5.8 total cpu time spent up to now is 78.2 secs total energy = -516.66795703 Ry Harris-Foulkes estimate = -516.66800063 Ry estimated scf accuracy < 0.00034312 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 1.3 total cpu time spent up to now is 83.4 secs total energy = -516.66796586 Ry Harris-Foulkes estimate = -516.66797280 Ry estimated scf accuracy < 0.00002624 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 3.8 total cpu time spent up to now is 90.2 secs total energy = -516.66797138 Ry Harris-Foulkes estimate = -516.66797222 Ry estimated scf accuracy < 0.00000474 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 2.5 total cpu time spent up to now is 96.1 secs total energy = -516.66797194 Ry Harris-Foulkes estimate = -516.66797198 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 3.7 total cpu time spent up to now is 103.6 secs total energy = -516.66797201 Ry Harris-Foulkes estimate = -516.66797201 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 2.2 total cpu time spent up to now is 109.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13115 PWs) bands (ev): -69.5586 -69.5586 -69.5541 -69.5541 -39.3459 -39.3459 -39.3142 -39.3142 -38.2167 -38.2167 -38.1658 -38.1658 -38.0355 -38.0355 -38.0304 -38.0304 -12.8842 -12.8842 -12.6545 -12.6545 -2.2753 -2.2753 -1.5044 -1.5044 -1.3118 -1.3118 -0.7346 -0.7346 -0.1376 -0.1376 -0.0667 -0.0667 0.3865 0.3865 0.5800 0.5800 5.1276 5.1276 5.9024 5.9024 6.1760 6.1760 6.2016 6.2016 6.5500 6.5500 6.5758 6.5758 7.2600 7.2600 8.3149 8.3149 8.9104 8.9104 8.9452 8.9452 9.0393 9.0393 9.2355 9.2355 9.2696 9.2696 9.6395 9.6395 10.1616 10.1616 10.2298 10.2298 10.9535 10.9535 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 0.0000 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 0.1633 ( 13043 PWs) bands (ev): -69.5550 -69.5550 -69.5522 -69.5522 -39.3459 -39.3459 -39.3142 -39.3142 -38.2166 -38.2166 -38.1658 -38.1658 -38.0355 -38.0355 -38.0302 -38.0302 -12.8832 -12.8832 -12.6557 -12.6557 -2.2015 -2.2015 -1.7577 -1.7577 -1.0593 -1.0593 -0.8260 -0.8260 -0.1226 -0.1226 -0.0676 -0.0676 0.3878 0.3878 0.6119 0.6119 5.1162 5.1162 5.7014 5.7014 6.1643 6.1643 6.1872 6.1872 6.5596 6.5596 6.5902 6.5902 7.2699 7.2699 8.3855 8.3855 8.6890 8.6890 9.0425 9.0425 9.2588 9.2588 9.3016 9.3016 9.5019 9.5019 9.6591 9.6591 9.8044 9.8044 10.8337 10.8337 11.0605 11.0605 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 0.9980 0.9980 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 0.1667-0.0000 ( 13061 PWs) bands (ev): -69.5560 -69.5560 -69.5526 -69.5526 -39.3438 -39.3438 -39.3164 -39.3164 -38.2133 -38.2133 -38.1693 -38.1693 -38.0352 -38.0352 -38.0307 -38.0307 -12.8527 -12.8527 -12.6524 -12.6524 -2.1814 -2.1814 -1.6011 -1.6011 -1.4532 -1.4532 -0.7045 -0.7045 -0.2368 -0.2368 -0.0004 -0.0004 0.4226 0.4226 0.4829 0.4829 5.3185 5.3185 5.9749 5.9749 6.0345 6.0345 6.1706 6.1706 6.3092 6.3092 6.4999 6.4999 7.3961 7.3961 8.4264 8.4264 8.7847 8.7847 8.8841 8.8841 8.9293 8.9293 9.0588 9.0588 9.4724 9.4724 9.8024 9.8024 9.9432 9.9432 10.3917 10.3917 10.8452 10.8452 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 0.3108 0.3108 0.0003 0.0003 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 0.1667 0.1633 ( 13072 PWs) bands (ev): -69.5561 -69.5561 -69.5533 -69.5533 -39.3438 -39.3438 -39.3164 -39.3164 -38.2134 -38.2134 -38.1693 -38.1693 -38.0352 -38.0352 -38.0307 -38.0307 -12.8518 -12.8518 -12.6534 -12.6534 -2.1836 -2.1836 -1.6916 -1.6916 -1.3100 -1.3100 -0.7390 -0.7390 -0.2628 -0.2628 -0.0547 -0.0547 0.4526 0.4526 0.5425 0.5425 5.2467 5.2467 5.7506 5.7506 6.1469 6.1469 6.1689 6.1689 6.3179 6.3179 6.4983 6.4983 7.3902 7.3902 8.4561 8.4561 8.7079 8.7079 8.8915 8.8915 8.9905 8.9905 9.0705 9.0705 9.7733 9.7733 9.8165 9.8165 9.8831 9.8831 10.6778 10.6778 10.8997 10.8997 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 0.9922 0.9922 0.0002 0.0002 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 0.3333-0.0000 ( 13075 PWs) bands (ev): -69.5564 -69.5564 -69.5534 -69.5534 -39.3381 -39.3381 -39.3222 -39.3222 -38.2042 -38.2042 -38.1788 -38.1788 -38.0343 -38.0343 -38.0318 -38.0318 -12.7771 -12.7771 -12.6599 -12.6599 -2.1026 -2.1026 -1.8530 -1.8530 -1.4792 -1.4792 -0.7289 -0.7289 -0.2964 -0.2964 0.1060 0.1060 0.2568 0.2568 0.4745 0.4745 5.3325 5.3325 5.6264 5.6264 6.1475 6.1475 6.2239 6.2239 6.3478 6.3478 6.4204 6.4204 7.7060 7.7060 8.3655 8.3655 8.5385 8.5385 8.6202 8.6202 8.6419 8.6419 8.7883 8.7883 9.5332 9.5332 9.9037 9.9037 10.0575 10.0575 10.4879 10.4879 10.5441 10.5441 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 0.9999 0.9999 0.2561 0.2561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1633 ( 13060 PWs) bands (ev): -69.5551 -69.5551 -69.5536 -69.5536 -39.3381 -39.3381 -39.3222 -39.3222 -38.2042 -38.2042 -38.1788 -38.1788 -38.0343 -38.0343 -38.0317 -38.0317 -12.7766 -12.7766 -12.6604 -12.6604 -2.1961 -2.1961 -1.8047 -1.8047 -1.3841 -1.3841 -0.7029 -0.7029 -0.3305 -0.3305 0.0326 0.0326 0.2886 0.2886 0.4794 0.4794 5.3155 5.3155 5.4820 5.4820 6.1581 6.1581 6.2702 6.2702 6.3358 6.3358 6.4248 6.4248 7.7044 7.7044 8.3956 8.3956 8.5601 8.5601 8.6384 8.6384 8.6685 8.6685 8.7426 8.7426 9.6659 9.6659 9.9919 9.9919 10.1925 10.1925 10.5087 10.5087 10.6316 10.6316 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 0.9996 0.9996 0.9084 0.9084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 13040 PWs) bands (ev): -69.5537 -69.5537 -69.5537 -69.5537 -39.3302 -39.3302 -39.3302 -39.3302 -38.1916 -38.1916 -38.1916 -38.1916 -38.0331 -38.0331 -38.0331 -38.0331 -12.7012 -12.7012 -12.7012 -12.7012 -2.0859 -2.0859 -2.0859 -2.0859 -1.0679 -1.0679 -1.0679 -1.0679 -0.1224 -0.1224 -0.1224 -0.1224 0.3905 0.3905 0.3905 0.3905 5.3039 5.3039 5.3039 5.3039 6.2048 6.2048 6.2048 6.2048 6.5697 6.5697 6.5697 6.5697 8.1418 8.1418 8.1418 8.1418 8.3276 8.3276 8.3276 8.3276 8.5847 8.5847 8.5847 8.5847 9.5940 9.5940 9.5940 9.5940 10.2519 10.2519 10.2519 10.2519 11.1597 11.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1633 ( 13032 PWs) bands (ev): -69.5534 -69.5534 -69.5534 -69.5534 -39.3302 -39.3302 -39.3302 -39.3302 -38.1916 -38.1916 -38.1916 -38.1916 -38.0331 -38.0331 -38.0331 -38.0331 -12.7012 -12.7012 -12.7012 -12.7012 -2.1200 -2.1200 -2.1200 -2.1200 -0.9942 -0.9942 -0.9942 -0.9942 -0.0749 -0.0749 -0.0749 -0.0749 0.2959 0.2959 0.2959 0.2959 5.2830 5.2830 5.2830 5.2830 6.2054 6.2054 6.2054 6.2054 6.5323 6.5323 6.5323 6.5323 8.1518 8.1518 8.1518 8.1518 8.3479 8.3479 8.3479 8.3479 8.5964 8.5964 8.5964 8.5964 9.8107 9.8107 9.8107 9.8107 10.1764 10.1764 10.1764 10.1764 10.9083 10.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 13066 PWs) bands (ev): -69.5551 -69.5551 -69.5538 -69.5538 -39.3421 -39.3421 -39.3183 -39.3183 -38.2106 -38.2106 -38.1724 -38.1724 -38.0349 -38.0349 -38.0309 -38.0309 -12.8233 -12.8233 -12.6486 -12.6486 -2.0999 -2.0999 -1.5959 -1.5959 -1.5333 -1.5333 -0.7867 -0.7867 -0.3364 -0.3364 0.0790 0.0790 0.3151 0.3151 0.4679 0.4679 5.2967 5.2967 5.9276 5.9276 6.0280 6.0280 6.1255 6.1255 6.2792 6.2792 6.5326 6.5326 7.4585 7.4585 8.4723 8.4723 8.6295 8.6295 8.8109 8.8109 8.8320 8.8320 8.9347 8.9347 9.6201 9.6201 9.8080 9.8080 10.1708 10.1708 10.2375 10.2375 10.6562 10.6562 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 0.0615 0.0615 0.0137 0.0137 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 = 0.1667 0.1667 0.1633 ( 13069 PWs) bands (ev): -69.5564 -69.5564 -69.5529 -69.5529 -39.3421 -39.3421 -39.3183 -39.3183 -38.2105 -38.2105 -38.1724 -38.1724 -38.0348 -38.0348 -38.0309 -38.0309 -12.8225 -12.8225 -12.6495 -12.6495 -2.1362 -2.1362 -1.6513 -1.6513 -1.4028 -1.4028 -0.7751 -0.7751 -0.3580 -0.3580 -0.0220 -0.0220 0.3516 0.3516 0.5183 0.5183 5.2373 5.2373 5.9285 5.9285 5.9586 5.9586 6.1385 6.1385 6.2539 6.2539 6.5113 6.5113 7.4697 7.4697 8.4904 8.4904 8.6371 8.6371 8.7987 8.7987 8.8258 8.8258 8.9373 8.9373 9.8113 9.8113 9.8648 9.8648 10.0747 10.0747 10.3573 10.3573 10.8133 10.8133 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 0.1389 0.1389 0.0214 0.0214 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 = 0.1667 0.3333-0.0000 ( 13076 PWs) bands (ev): -69.5558 -69.5558 -69.5541 -69.5541 -39.3372 -39.3372 -39.3234 -39.3234 -38.2028 -38.2028 -38.1808 -38.1808 -38.0339 -38.0339 -38.0316 -38.0316 -12.7535 -12.7535 -12.6513 -12.6513 -2.0252 -2.0252 -1.8163 -1.8163 -1.4131 -1.4131 -0.8259 -0.8259 -0.4309 -0.4309 0.0650 0.0650 0.2019 0.2019 0.3718 0.3718 5.1470 5.1470 5.4329 5.4329 6.2770 6.2770 6.3380 6.3380 6.3642 6.3642 6.4665 6.4665 7.6897 7.6897 8.2582 8.2582 8.4581 8.4581 8.5569 8.5569 8.6363 8.6363 8.7505 8.7505 9.4879 9.4879 9.6445 9.6445 10.0449 10.0449 10.3590 10.3590 10.9659 10.9659 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 0.8474 0.8474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1633 ( 13061 PWs) bands (ev): -69.5560 -69.5560 -69.5528 -69.5528 -39.3372 -39.3372 -39.3234 -39.3234 -38.2028 -38.2028 -38.1808 -38.1808 -38.0339 -38.0339 -38.0316 -38.0316 -12.7530 -12.7530 -12.6517 -12.6517 -2.0985 -2.0985 -1.7894 -1.7894 -1.3505 -1.3505 -0.7826 -0.7826 -0.4345 -0.4345 0.0403 0.0403 0.1922 0.1922 0.3548 0.3548 5.0968 5.0968 5.3793 5.3793 6.2668 6.2668 6.3168 6.3168 6.3870 6.3870 6.4648 6.4648 7.7117 7.7117 8.2842 8.2842 8.4953 8.4953 8.5678 8.5678 8.6138 8.6138 8.7599 8.7599 9.6242 9.6242 9.7468 9.7468 10.0631 10.0631 10.2606 10.2606 10.9532 10.9532 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 0.7353 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 13024 PWs) bands (ev): -69.5531 -69.5531 -69.5531 -69.5531 -39.3304 -39.3304 -39.3303 -39.3303 -38.1919 -38.1919 -38.1919 -38.1919 -38.0327 -38.0327 -38.0327 -38.0327 -12.6854 -12.6854 -12.6853 -12.6853 -2.0141 -2.0141 -2.0013 -2.0013 -1.0622 -1.0622 -1.0392 -1.0392 -0.2964 -0.2964 -0.1556 -0.1556 0.1731 0.1731 0.3508 0.3508 5.1315 5.1315 5.1755 5.1755 6.2819 6.2819 6.2913 6.2913 6.5688 6.5688 6.5706 6.5706 7.9869 7.9869 7.9975 7.9975 8.4034 8.4034 8.4128 8.4128 8.5414 8.5414 8.5443 8.5443 9.3657 9.3657 9.3808 9.3808 10.2484 10.2484 10.2888 10.2888 11.0509 11.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1633 ( 13026 PWs) bands (ev): -69.5532 -69.5532 -69.5532 -69.5532 -39.3304 -39.3304 -39.3303 -39.3303 -38.1919 -38.1919 -38.1919 -38.1919 -38.0327 -38.0327 -38.0327 -38.0327 -12.6854 -12.6854 -12.6853 -12.6853 -2.0403 -2.0403 -2.0264 -2.0264 -1.0299 -1.0299 -0.9887 -0.9887 -0.2328 -0.2328 -0.1067 -0.1067 0.1040 0.1040 0.2812 0.2812 5.0525 5.0525 5.0840 5.0840 6.3292 6.3292 6.3441 6.3441 6.5593 6.5593 6.5615 6.5615 7.9991 7.9991 8.0045 8.0045 8.4370 8.4370 8.4394 8.4394 8.5499 8.5499 8.5592 8.5592 9.5128 9.5128 9.5485 9.5485 10.1934 10.1934 10.2341 10.2341 10.9383 10.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 13040 PWs) bands (ev): -69.5543 -69.5543 -69.5530 -69.5530 -39.3346 -39.3346 -39.3266 -39.3266 -38.1986 -38.1986 -38.1860 -38.1860 -38.0329 -38.0329 -38.0315 -38.0315 -12.6996 -12.6996 -12.6398 -12.6398 -1.8980 -1.8980 -1.8242 -1.8242 -1.2081 -1.2081 -0.9553 -0.9553 -0.5330 -0.5330 -0.1114 -0.1114 0.0320 0.0320 0.1854 0.1854 4.8863 4.8863 5.0002 5.0002 6.4128 6.4128 6.4405 6.4405 6.5081 6.5081 6.5966 6.5966 7.7613 7.7613 8.0199 8.0199 8.2088 8.2088 8.2730 8.2730 8.6137 8.6137 8.8548 8.8548 9.1651 9.1651 9.5173 9.5173 9.8558 9.8558 10.0979 10.0979 11.0930 11.0930 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1633 ( 13045 PWs) bands (ev): -69.5549 -69.5549 -69.5526 -69.5526 -39.3345 -39.3345 -39.3266 -39.3266 -38.1986 -38.1986 -38.1860 -38.1860 -38.0329 -38.0329 -38.0315 -38.0315 -12.6993 -12.6993 -12.6401 -12.6401 -1.9238 -1.9238 -1.8199 -1.8199 -1.2578 -1.2578 -0.8637 -0.8637 -0.4998 -0.4998 -0.1111 -0.1111 0.0464 0.0464 0.1283 0.1283 4.7930 4.7930 5.0569 5.0569 6.3740 6.3740 6.4044 6.4044 6.4766 6.4766 6.5650 6.5650 7.8008 7.8008 8.1318 8.1318 8.2334 8.2334 8.3198 8.3198 8.5973 8.5973 8.8512 8.8512 9.1725 9.1725 9.4448 9.4448 9.8705 9.8705 10.0766 10.0766 11.1488 11.1488 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 13032 PWs) bands (ev): -69.5533 -69.5533 -69.5533 -69.5533 -39.3308 -39.3308 -39.3307 -39.3307 -38.1926 -38.1926 -38.1926 -38.1926 -38.0319 -38.0319 -38.0319 -38.0319 -12.6532 -12.6532 -12.6531 -12.6531 -1.8831 -1.8831 -1.8632 -1.8632 -1.0036 -1.0036 -0.9650 -0.9650 -0.4736 -0.4736 -0.2995 -0.2995 -0.1200 -0.1200 0.0961 0.0961 4.7813 4.7813 4.8109 4.8109 6.4351 6.4351 6.4388 6.4388 6.6273 6.6273 6.6453 6.6453 7.8642 7.8642 7.8798 7.8798 8.1126 8.1126 8.1237 8.1237 8.6922 8.6922 8.7208 8.7208 9.1588 9.1588 9.1709 9.1709 9.9185 9.9185 9.9414 9.9414 11.3812 11.3812 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 0.9975 0.9975 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1633 ( 13018 PWs) bands (ev): -69.5527 -69.5527 -69.5527 -69.5527 -39.3307 -39.3307 -39.3307 -39.3307 -38.1926 -38.1926 -38.1926 -38.1926 -38.0319 -38.0319 -38.0319 -38.0319 -12.6532 -12.6532 -12.6531 -12.6531 -1.8903 -1.8903 -1.8668 -1.8668 -1.0346 -1.0346 -0.9596 -0.9596 -0.3999 -0.3999 -0.3142 -0.3142 -0.0936 -0.0936 0.0641 0.0641 4.7718 4.7718 4.7927 4.7927 6.4088 6.4088 6.4193 6.4193 6.5574 6.5574 6.5676 6.5676 7.9408 7.9408 7.9483 7.9483 8.1752 8.1752 8.1841 8.1841 8.6794 8.6794 8.7016 8.7016 9.1284 9.1284 9.1532 9.1532 9.9275 9.9275 9.9513 9.9513 11.3834 11.3834 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 0.9990 0.9990 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 13064 PWs) bands (ev): -69.5543 -69.5543 -69.5543 -69.5543 -39.3309 -39.3309 -39.3309 -39.3309 -38.1929 -38.1929 -38.1929 -38.1929 -38.0316 -38.0316 -38.0316 -38.0316 -12.6368 -12.6368 -12.6368 -12.6368 -1.8402 -1.8402 -1.8402 -1.8402 -0.8105 -0.8105 -0.8105 -0.8105 -0.5813 -0.5813 -0.5813 -0.5813 -0.1251 -0.1251 -0.1251 -0.1251 4.6152 4.6152 4.6152 4.6152 6.5232 6.5232 6.5232 6.5232 6.6478 6.6478 6.6478 6.6478 7.8541 7.8541 7.8541 7.8541 8.0006 8.0006 8.0006 8.0006 8.8701 8.8701 8.8701 8.8701 8.9080 8.9080 8.9080 8.9080 9.8445 9.8445 9.8445 9.8445 11.3506 11.3506 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 0.0008 0.0008 0.0008 0.0008 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1633 ( 12996 PWs) bands (ev): -69.5518 -69.5518 -69.5518 -69.5518 -39.3309 -39.3309 -39.3309 -39.3309 -38.1929 -38.1929 -38.1929 -38.1929 -38.0315 -38.0315 -38.0315 -38.0315 -12.6368 -12.6368 -12.6368 -12.6368 -1.8384 -1.8384 -1.8384 -1.8384 -0.8364 -0.8364 -0.8364 -0.8364 -0.5687 -0.5687 -0.5687 -0.5687 -0.1098 -0.1098 -0.1098 -0.1098 4.6879 4.6879 4.6879 4.6879 6.4372 6.4372 6.4372 6.4372 6.4841 6.4841 6.4841 6.4841 7.9803 7.9803 7.9803 7.9803 8.0496 8.0496 8.0496 8.0496 8.7668 8.7668 8.7668 8.7668 8.9108 8.9108 8.9108 8.9108 9.8617 9.8617 9.8617 9.8617 11.6614 11.6614 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 0.6261 0.6261 0.6261 0.6261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7738 ev ! total energy = -516.66797201 Ry Harris-Foulkes estimate = -516.66797201 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -468.35801180 Ry hartree contribution = 252.49971279 Ry xc contribution = -66.53538626 Ry ewald contribution = -234.27374442 Ry smearing contrib. (-TS) = -0.00054232 Ry convergence has been achieved in 15 iterations Writing output data file CsMnP.save init_run : 2.34s CPU 2.79s WALL ( 1 calls) electrons : 103.50s CPU 105.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.91s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 88.17s CPU 89.50s WALL ( 15 calls) sum_band : 11.44s CPU 11.53s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.07s WALL ( 16 calls) newd : 3.94s CPU 3.97s WALL ( 16 calls) mix_rho : 0.08s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.66s WALL ( 620 calls) cegterg : 76.56s CPU 77.25s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.79s WALL ( 300 calls) addusdens : 0.62s CPU 0.63s WALL ( 15 calls) Called by *egterg: h_psi : 50.30s CPU 50.68s WALL ( 1413 calls) s_psi : 3.36s CPU 3.49s WALL ( 1413 calls) g_psi : 0.15s CPU 0.16s WALL ( 1093 calls) cdiaghg : 12.93s CPU 12.83s WALL ( 1393 calls) cegterg:over : 3.87s CPU 3.79s WALL ( 1093 calls) cegterg:upda : 3.51s CPU 3.78s WALL ( 1093 calls) cegterg:last : 1.12s CPU 1.14s WALL ( 300 calls) cdiaghg:chol : 0.77s CPU 0.76s WALL ( 1393 calls) cdiaghg:inve : 0.44s CPU 0.50s WALL ( 1393 calls) cdiaghg:para : 0.86s CPU 0.87s WALL ( 2786 calls) Called by h_psi: h_psi:vloc : 39.00s CPU 39.56s WALL ( 1413 calls) h_psi:vnl : 11.09s CPU 10.90s WALL ( 1413 calls) add_vuspsi : 6.37s CPU 6.33s WALL ( 1413 calls) General routines calbec : 6.30s CPU 6.21s WALL ( 1713 calls) fft : 0.10s CPU 0.10s WALL ( 300 calls) fftw : 44.02s CPU 44.55s WALL ( 265024 calls) Parallel routines fft_scatter : 15.97s CPU 16.01s WALL ( 265324 calls) PWSCF : 1m49.61s CPU 1m54.41s WALL This run was terminated on: 17:29:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=