Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 3:10 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 40 26 7 2500 1308 187 Max 41 27 8 2513 1327 196 Sum 2917 1915 517 180429 95085 13599 bravais-lattice index = 14 lattice parameter (alat) = 11.7824 a.u. unit-cell volume = 1987.2805 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 11.782442 celldm(2)= 1.000000 celldm(3)= 1.402887 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.402887 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.712816 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 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 Mo 14.00 95.94000 Mo( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7014435 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7014435 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7014435 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7014435 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7014435 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7014435 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2376053), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2376053), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2376053), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2376053), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2376053), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.2376053), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.2376053), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 180429 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 95085 G-vectors FFT dimensions: ( 54, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 346, 154) NL pseudopotentials 1.80 Mb ( 173, 680) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2502) G-vector shells 0.01 Mb ( 1231) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 346, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 3.20 Mb ( 680, 2, 154) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 127.99517, renormalised to 128.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 31.5 secs total energy = -704.35377878 Ry Harris-Foulkes estimate = -705.64722721 Ry estimated scf accuracy < 1.72290568 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 6.1 total cpu time spent up to now is 56.4 secs total energy = -698.77222584 Ry Harris-Foulkes estimate = -710.82002067 Ry estimated scf accuracy < 88.11618241 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 4.0 total cpu time spent up to now is 78.4 secs total energy = -704.72004824 Ry Harris-Foulkes estimate = -706.37778196 Ry estimated scf accuracy < 8.84191095 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.8 total cpu time spent up to now is 94.8 secs total energy = -705.40798955 Ry Harris-Foulkes estimate = -705.46451550 Ry estimated scf accuracy < 0.34837195 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 1.2 total cpu time spent up to now is 106.0 secs total energy = -705.42070585 Ry Harris-Foulkes estimate = -705.43028545 Ry estimated scf accuracy < 0.05924219 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-05, avg # of iterations = 3.1 total cpu time spent up to now is 119.8 secs total energy = -705.42459515 Ry Harris-Foulkes estimate = -705.42700484 Ry estimated scf accuracy < 0.01964008 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 2.2 total cpu time spent up to now is 131.6 secs total energy = -705.42540336 Ry Harris-Foulkes estimate = -705.42589099 Ry estimated scf accuracy < 0.00153265 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 5.8 total cpu time spent up to now is 153.6 secs total energy = -705.42600410 Ry Harris-Foulkes estimate = -705.42615260 Ry estimated scf accuracy < 0.00092934 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 164.6 secs total energy = -705.42602593 Ry Harris-Foulkes estimate = -705.42604964 Ry estimated scf accuracy < 0.00012206 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-08, avg # of iterations = 2.4 total cpu time spent up to now is 177.8 secs total energy = -705.42603848 Ry Harris-Foulkes estimate = -705.42604086 Ry estimated scf accuracy < 0.00000584 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.2 total cpu time spent up to now is 195.0 secs total energy = -705.42604056 Ry Harris-Foulkes estimate = -705.42604091 Ry estimated scf accuracy < 0.00000220 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 207.6 secs total energy = -705.42604065 Ry Harris-Foulkes estimate = -705.42604069 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 225.3 secs total energy = -705.42604069 Ry Harris-Foulkes estimate = -705.42604070 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 1.0 total cpu time spent up to now is 235.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11899 PWs) bands (ev): -48.9115 -48.9115 -48.9114 -48.9114 -24.7751 -24.7751 -24.7749 -24.7749 -22.3217 -22.3217 -22.3211 -22.3211 -22.2755 -22.2755 -22.2754 -22.2754 -3.9918 -3.9918 -2.8565 -2.8565 -2.1129 -2.1129 -0.5126 -0.5126 -0.5096 -0.5096 -0.3526 -0.3526 -0.3522 -0.3522 -0.2577 -0.2577 0.7004 0.7004 1.0764 1.0764 1.6555 1.6555 1.6803 1.6803 1.8743 1.8743 1.9006 1.9006 4.0385 4.0385 4.1304 4.1304 4.2002 4.2002 4.3673 4.3673 4.3773 4.3773 5.2955 5.2955 5.3299 5.3299 5.3581 5.3581 6.7628 6.7628 6.7800 6.7800 6.8060 6.8060 7.1307 7.1307 7.1348 7.1348 7.8339 7.8339 7.8762 7.8762 7.9591 7.9591 7.9643 7.9643 8.0551 8.0551 8.1538 8.1538 8.1569 8.1569 8.2571 8.2571 8.2575 8.2575 8.5152 8.5152 8.5210 8.5210 9.0363 9.0363 9.1005 9.1005 9.1044 9.1044 9.1165 9.1165 9.2047 9.2047 9.3162 9.3162 9.3433 9.3433 9.3662 9.3662 9.4209 9.4209 9.8869 9.8869 10.1554 10.1554 10.5040 10.5040 10.5720 10.5720 10.6454 10.6454 10.6488 10.6488 10.9140 10.9140 10.9251 10.9251 11.4024 11.4024 12.2877 12.2877 12.3053 12.3053 12.4517 12.4517 13.0177 13.0177 13.0679 13.0679 13.4500 13.4500 13.9598 13.9598 14.0054 14.0054 14.2508 14.2508 14.2775 14.2775 14.6395 14.6395 14.9208 14.9208 15.0412 15.0412 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2376 ( 11851 PWs) bands (ev): -48.9114 -48.9114 -48.9112 -48.9112 -24.7750 -24.7750 -24.7748 -24.7748 -22.3215 -22.3215 -22.3211 -22.3211 -22.2755 -22.2755 -22.2754 -22.2754 -3.8181 -3.8181 -3.3357 -3.3357 -1.5105 -1.5105 -0.6914 -0.6914 -0.4722 -0.4722 -0.4701 -0.4701 -0.3919 -0.3919 -0.3911 -0.3911 0.8767 0.8767 1.0929 1.0929 1.6814 1.6814 1.7072 1.7072 1.7884 1.7884 1.8147 1.8147 3.6373 3.6373 3.6411 3.6411 4.7700 4.7700 4.7803 4.7803 5.0630 5.0630 5.5867 5.5867 5.6095 5.6095 5.9087 5.9087 5.9197 5.9197 6.1759 6.1759 6.6601 6.6601 6.6729 6.6729 6.6901 6.6901 7.2059 7.2059 7.8102 7.8102 7.8824 7.8824 7.8954 7.8954 8.0357 8.0357 8.0519 8.0519 8.1231 8.1231 8.3954 8.3954 8.3981 8.3981 8.6945 8.6945 8.7341 8.7341 8.7411 8.7411 8.9448 8.9448 9.2364 9.2364 9.3025 9.3025 9.3165 9.3165 9.3948 9.3948 9.4630 9.4630 9.6004 9.6004 9.6258 9.6258 9.7321 9.7321 9.9570 9.9570 10.0026 10.0026 11.0754 11.0754 11.0933 11.0933 11.1961 11.1961 11.2610 11.2610 11.2843 11.2843 11.5291 11.5291 12.6119 12.6119 12.6165 12.6165 12.9947 12.9947 13.0355 13.0355 13.1511 13.1511 13.3277 13.3277 13.4816 13.4816 13.5006 13.5006 13.7580 13.7580 13.7666 13.7666 14.7593 14.7593 14.7807 14.7807 14.8422 14.8422 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 11863 PWs) bands (ev): -48.9115 -48.9115 -48.9113 -48.9113 -24.7751 -24.7751 -24.7748 -24.7748 -22.3216 -22.3216 -22.3211 -22.3211 -22.2756 -22.2756 -22.2754 -22.2754 -3.8302 -3.8302 -2.7837 -2.7837 -1.9837 -1.9837 -1.1263 -1.1263 -0.7472 -0.7472 -0.6596 -0.6596 -0.5425 -0.5425 -0.1573 -0.1573 0.8949 0.8949 1.4865 1.4865 1.4964 1.4964 1.6030 1.6030 2.0335 2.0335 2.2172 2.2172 3.8884 3.8884 4.1151 4.1151 4.1652 4.1652 4.5838 4.5838 4.9925 4.9925 5.2399 5.2399 5.7664 5.7664 5.9731 5.9731 6.4567 6.4567 6.5828 6.5828 6.7106 6.7106 6.9257 6.9257 7.3933 7.3933 7.5380 7.5380 7.5773 7.5773 7.7888 7.7888 7.8573 7.8573 7.9274 7.9274 7.9539 7.9539 8.1184 8.1184 8.2295 8.2295 8.5788 8.5788 8.7285 8.7285 8.7952 8.7952 8.8265 8.8265 8.8634 8.8634 8.9993 8.9993 9.0629 9.0629 9.2573 9.2573 9.3227 9.3227 9.3498 9.3498 9.4210 9.4210 9.4337 9.4337 9.5660 9.5660 9.9095 9.9095 10.1170 10.1170 10.2122 10.2122 10.5672 10.5672 10.8599 10.8599 10.8866 10.8866 11.3875 11.3875 11.9604 11.9604 12.0187 12.0187 12.5441 12.5441 12.7583 12.7583 12.9301 12.9301 13.1793 13.1793 13.3738 13.3738 13.5684 13.5684 13.8349 13.8349 14.1593 14.1593 14.3738 14.3738 14.5266 14.5266 14.5582 14.5582 14.7109 14.7109 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6670 0.6670 0.0268 0.0268 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 0.0000 0.0000 k = 0.0000 0.2309 0.2376 ( 11874 PWs) bands (ev): -48.9114 -48.9114 -48.9114 -48.9114 -24.7750 -24.7750 -24.7749 -24.7749 -22.3215 -22.3215 -22.3212 -22.3212 -22.2756 -22.2756 -22.2755 -22.2755 -3.6620 -3.6620 -3.2039 -3.2039 -1.5278 -1.5278 -1.0148 -1.0148 -0.9471 -0.9471 -0.6987 -0.6987 -0.5556 -0.5556 -0.3514 -0.3514 1.0532 1.0532 1.4100 1.4100 1.6648 1.6648 1.7422 1.7422 1.9100 1.9100 2.0838 2.0838 3.7399 3.7399 3.8860 3.8860 4.5012 4.5012 4.9254 4.9254 5.2108 5.2108 5.3676 5.3676 5.7162 5.7162 5.9310 5.9310 6.0808 6.0808 6.2372 6.2372 6.7571 6.7571 6.9179 6.9179 7.1439 7.1439 7.3594 7.3594 7.5294 7.5294 7.7324 7.7324 7.8237 7.8237 7.9908 7.9908 8.1555 8.1555 8.2287 8.2287 8.2910 8.2910 8.4219 8.4219 8.4447 8.4447 8.5511 8.5511 8.7705 8.7705 8.8763 8.8763 8.9554 8.9554 9.0768 9.0768 9.2938 9.2938 9.3539 9.3539 9.4370 9.4370 9.4493 9.4493 9.5520 9.5520 9.7930 9.7930 9.8696 9.8696 10.0484 10.0484 10.6744 10.6744 10.7449 10.7449 10.9577 10.9577 11.2010 11.2010 11.6479 11.6479 11.8796 11.8796 12.4218 12.4218 12.6610 12.6610 13.0012 13.0012 13.0828 13.0828 13.1689 13.1689 13.2000 13.2000 13.4741 13.4741 13.6884 13.6884 13.8699 13.8699 14.0733 14.0733 14.4243 14.4243 14.6317 14.6317 14.6682 14.6682 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 11865 PWs) bands (ev): -48.9114 -48.9114 -48.9113 -48.9113 -24.7751 -24.7751 -24.7750 -24.7750 -22.3215 -22.3215 -22.3212 -22.3212 -22.2757 -22.2757 -22.2756 -22.2756 -3.3919 -3.3919 -2.8162 -2.8162 -1.7334 -1.7334 -1.6489 -1.6489 -1.2645 -1.2645 -0.9973 -0.9973 -0.7545 -0.7545 -0.1338 -0.1338 0.8104 0.8104 1.1846 1.1846 1.2508 1.2508 2.2103 2.2103 2.5345 2.5345 3.0312 3.0312 3.6653 3.6653 3.9409 3.9409 4.3996 4.3996 5.3189 5.3189 5.4530 5.4530 5.6759 5.6759 5.7940 5.7940 6.2016 6.2016 6.3887 6.3887 6.5102 6.5102 6.5989 6.5989 6.9847 6.9847 7.0147 7.0147 7.1997 7.1997 7.4319 7.4319 7.5437 7.5437 7.7714 7.7714 7.9529 7.9529 7.9880 7.9880 8.0690 8.0690 8.1914 8.1914 8.2649 8.2649 8.4402 8.4402 8.4571 8.4571 8.5707 8.5707 8.7323 8.7323 8.9186 8.9186 9.0572 9.0572 9.1461 9.1461 9.1949 9.1949 9.3859 9.3859 9.4478 9.4478 9.5365 9.5365 9.6048 9.6048 9.9378 9.9378 10.2234 10.2234 10.2750 10.2750 10.5950 10.5950 10.9785 10.9785 11.1321 11.1321 11.3393 11.3393 11.7712 11.7712 12.1177 12.1177 12.6861 12.6861 12.7901 12.7901 12.9806 12.9806 13.3650 13.3650 13.4484 13.4484 13.5963 13.5963 13.6552 13.6552 13.7282 13.7282 14.1437 14.1437 14.2595 14.2595 14.4275 14.4275 14.4555 14.4555 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2376 ( 11875 PWs) bands (ev): -48.9114 -48.9114 -48.9114 -48.9114 -24.7750 -24.7750 -24.7750 -24.7750 -22.3214 -22.3214 -22.3213 -22.3213 -22.2757 -22.2757 -22.2756 -22.2756 -3.2529 -3.2529 -2.9473 -2.9473 -1.9516 -1.9516 -1.6666 -1.6666 -1.1784 -1.1784 -0.8770 -0.8770 -0.6566 -0.6566 -0.3603 -0.3603 1.0488 1.0488 1.3679 1.3679 1.4718 1.4718 2.0578 2.0578 2.2937 2.2937 2.7293 2.7293 3.8180 3.8180 4.1459 4.1459 4.3860 4.3860 5.0731 5.0731 5.3743 5.3743 5.7370 5.7370 5.9747 5.9747 6.0942 6.0942 6.3031 6.3031 6.5086 6.5086 6.6248 6.6248 6.6701 6.6701 6.9348 6.9348 7.2663 7.2663 7.3551 7.3551 7.5972 7.5972 7.6387 7.6387 7.7172 7.7172 7.9108 7.9108 8.0610 8.0610 8.2624 8.2624 8.3404 8.3404 8.6558 8.6558 8.7728 8.7728 8.8490 8.8490 8.8778 8.8778 9.0173 9.0173 9.1667 9.1667 9.1871 9.1871 9.2516 9.2516 9.3668 9.3668 9.5500 9.5500 9.6327 9.6327 9.8199 9.8199 9.9188 9.9188 9.9597 9.9597 10.1126 10.1126 10.5631 10.5631 10.8299 10.8299 11.0632 11.0632 11.3891 11.3891 11.4562 11.4562 12.2309 12.2309 12.5140 12.5140 12.6280 12.6280 13.0981 13.0981 13.1573 13.1573 13.3161 13.3161 13.7159 13.7159 13.7790 13.7790 14.0967 14.0967 14.3323 14.3323 14.4078 14.4078 14.5254 14.5254 14.6755 14.6755 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 11857 PWs) bands (ev): -48.9114 -48.9114 -48.9113 -48.9113 -24.7751 -24.7751 -24.7749 -24.7749 -22.3216 -22.3216 -22.3212 -22.3212 -22.2757 -22.2757 -22.2755 -22.2755 -3.5262 -3.5262 -2.7330 -2.7330 -1.7458 -1.7458 -1.6279 -1.6279 -1.2665 -1.2665 -0.8751 -0.8751 -0.5855 -0.5855 -0.3219 -0.3219 0.9041 0.9041 1.1572 1.1572 1.5638 1.5638 1.9628 1.9628 2.5414 2.5414 2.6646 2.6646 3.7898 3.7898 4.1291 4.1291 4.5065 4.5065 4.5389 4.5389 5.3076 5.3076 5.7294 5.7294 6.1111 6.1111 6.1328 6.1328 6.4058 6.4058 6.5400 6.5400 6.6454 6.6454 6.8362 6.8362 6.9089 6.9089 7.2201 7.2201 7.5095 7.5095 7.6616 7.6616 7.7210 7.7210 7.8421 7.8421 8.0025 8.0025 8.1415 8.1415 8.2516 8.2516 8.4439 8.4439 8.6681 8.6681 8.6948 8.6948 8.8566 8.8566 8.9115 8.9115 9.0073 9.0073 9.0442 9.0442 9.0632 9.0632 9.2893 9.2893 9.3449 9.3449 9.4333 9.4333 9.4876 9.4876 9.6456 9.6456 9.6719 9.6719 9.7808 9.7808 10.2771 10.2771 10.2952 10.2952 11.0284 11.0284 11.0405 11.0405 11.7528 11.7528 11.7949 11.7949 12.0335 12.0335 12.4819 12.4819 12.6983 12.6983 12.8509 12.8509 13.2872 13.2872 13.3191 13.3191 13.5025 13.5025 13.5304 13.5304 13.9432 13.9432 14.2393 14.2393 14.5845 14.5845 14.6208 14.6208 14.7171 14.7171 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 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 0.0000 0.0000 k = 0.2000 0.3464 0.2376 ( 11860 PWs) bands (ev): -48.9114 -48.9114 -48.9113 -48.9113 -24.7750 -24.7750 -24.7750 -24.7750 -22.3214 -22.3214 -22.3213 -22.3213 -22.2756 -22.2756 -22.2756 -22.2756 -3.3750 -3.3750 -2.9918 -2.9918 -1.6889 -1.6889 -1.5343 -1.5343 -1.1925 -1.1925 -1.0757 -1.0757 -0.5803 -0.5803 -0.4245 -0.4245 1.2581 1.2581 1.5648 1.5648 1.6114 1.6114 1.7479 1.7479 2.3520 2.3520 2.4228 2.4228 3.7098 3.7098 4.1652 4.1652 4.4466 4.4466 4.5871 4.5871 5.2479 5.2479 5.6458 5.6458 6.0805 6.0805 6.1237 6.1237 6.3772 6.3772 6.4974 6.4974 6.6624 6.6624 7.1023 7.1023 7.1607 7.1607 7.2397 7.2397 7.4768 7.4768 7.5945 7.5945 7.6895 7.6895 7.8138 7.8138 7.9045 7.9045 8.1314 8.1314 8.2314 8.2314 8.2457 8.2457 8.5450 8.5450 8.7522 8.7522 8.8586 8.8586 8.9226 8.9226 8.9683 8.9683 9.0622 9.0622 9.1283 9.1283 9.2302 9.2302 9.3289 9.3289 9.4386 9.4386 9.4548 9.4548 9.7043 9.7043 9.7745 9.7745 10.0113 10.0113 10.3907 10.3907 10.6786 10.6786 10.7024 10.7024 11.1685 11.1685 11.4478 11.4478 11.4531 11.4531 12.2578 12.2578 12.4414 12.4414 12.9999 12.9999 13.0764 13.0764 13.2767 13.2767 13.5091 13.5091 13.7218 13.7218 13.8909 13.8909 14.0609 14.0609 14.2191 14.2191 14.3980 14.3980 14.4230 14.4230 14.7391 14.7391 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 11870 PWs) bands (ev): -48.9114 -48.9114 -48.9114 -48.9114 -24.7751 -24.7751 -24.7750 -24.7750 -22.3215 -22.3215 -22.3213 -22.3213 -22.2757 -22.2757 -22.2756 -22.2756 -3.1118 -3.1118 -2.9112 -2.9112 -1.9845 -1.9845 -1.4479 -1.4479 -1.3071 -1.3071 -1.1757 -1.1757 -0.7887 -0.7887 -0.4296 -0.4296 0.6737 0.6737 1.2077 1.2077 1.6609 1.6609 2.4177 2.4177 2.5562 2.5562 2.9934 2.9934 3.7680 3.7680 4.2171 4.2171 4.3684 4.3684 5.1258 5.1258 5.3520 5.3520 5.5669 5.5669 5.9063 5.9063 6.1198 6.1198 6.4262 6.4262 6.4493 6.4493 6.6526 6.6526 6.9770 6.9770 7.1231 7.1231 7.2563 7.2563 7.4443 7.4443 7.4935 7.4935 7.4978 7.4978 7.9360 7.9360 8.0083 8.0083 8.0995 8.0995 8.2958 8.2958 8.3221 8.3221 8.5452 8.5452 8.5810 8.5810 8.7544 8.7544 8.9421 8.9421 8.9541 8.9541 9.0493 9.0493 9.0657 9.0657 9.2999 9.2999 9.3362 9.3362 9.3740 9.3740 9.5095 9.5095 9.6218 9.6218 9.6990 9.6990 10.2037 10.2037 10.3348 10.3348 10.4421 10.4421 10.7758 10.7758 10.9737 10.9737 11.2714 11.2714 11.3787 11.3787 12.2170 12.2170 12.5511 12.5511 12.7292 12.7292 12.7981 12.7981 12.9615 12.9615 13.1444 13.1444 13.5999 13.5999 13.7976 13.7976 13.9819 13.9819 14.2458 14.2458 14.4279 14.4279 14.7590 14.7590 14.8002 14.8002 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2376 ( 11843 PWs) bands (ev): -48.9113 -48.9113 -48.9113 -48.9113 -24.7750 -24.7750 -24.7750 -24.7750 -22.3214 -22.3214 -22.3214 -22.3214 -22.2756 -22.2756 -22.2756 -22.2756 -3.0211 -3.0211 -2.9030 -2.9030 -1.9580 -1.9580 -1.7397 -1.7397 -1.4953 -1.4953 -1.2106 -1.2106 -0.5458 -0.5458 -0.4593 -0.4593 1.2619 1.2619 1.5164 1.5164 1.8288 1.8288 2.0113 2.0113 2.3799 2.3799 2.4328 2.4328 3.8311 3.8311 4.2543 4.2543 4.4233 4.4233 5.0855 5.0855 5.1937 5.1937 5.2704 5.2704 6.1493 6.1493 6.3467 6.3467 6.5180 6.5180 6.6377 6.6377 6.6562 6.6562 6.9654 6.9654 7.0392 7.0392 7.0494 7.0494 7.4788 7.4788 7.5720 7.5720 7.5969 7.5969 7.8698 7.8698 7.9270 7.9270 8.0464 8.0464 8.2500 8.2500 8.3897 8.3897 8.5581 8.5581 8.6646 8.6646 8.7720 8.7720 8.9090 8.9090 9.0139 9.0139 9.1171 9.1171 9.1560 9.1560 9.3275 9.3275 9.4194 9.4194 9.4656 9.4656 9.5691 9.5691 9.5833 9.5833 9.8928 9.8928 9.9151 9.9151 10.1440 10.1440 10.3017 10.3017 10.8759 10.8759 11.0724 11.0724 11.0830 11.0830 11.3597 11.3597 12.1375 12.1375 12.1531 12.1531 12.6640 12.6640 12.9197 12.9197 13.2840 13.2840 13.6315 13.6315 13.8140 13.8140 13.8584 13.8584 14.0383 14.0383 14.1293 14.1293 14.2761 14.2761 14.6435 14.6435 14.8351 14.8351 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.2376 ( 11860 PWs) bands (ev): -48.9114 -48.9114 -48.9113 -48.9113 -24.7750 -24.7750 -24.7750 -24.7750 -22.3214 -22.3214 -22.3213 -22.3213 -22.2756 -22.2756 -22.2756 -22.2756 -3.3728 -3.3728 -2.9933 -2.9933 -1.6516 -1.6516 -1.5742 -1.5742 -1.1978 -1.1978 -1.1693 -1.1693 -0.5326 -0.5326 -0.2413 -0.2413 1.0964 1.0964 1.3094 1.3094 1.6674 1.6674 1.9674 1.9674 2.1138 2.1138 2.5530 2.5530 3.8352 3.8352 4.1108 4.1108 4.6812 4.6812 5.1508 5.1508 5.1897 5.1897 5.5405 5.5405 5.5915 5.5915 6.0694 6.0694 6.1972 6.1972 6.5127 6.5127 6.5486 6.5486 6.8236 6.8236 6.9764 6.9764 7.2774 7.2774 7.4303 7.4303 7.4398 7.4398 7.8154 7.8154 7.9568 7.9568 8.0934 8.0934 8.1882 8.1882 8.2645 8.2645 8.5315 8.5315 8.6162 8.6162 8.6788 8.6788 8.8679 8.8679 8.9262 8.9262 8.9675 8.9675 9.1061 9.1061 9.1911 9.1911 9.2935 9.2935 9.3341 9.3341 9.4447 9.4447 9.5264 9.5264 9.6616 9.6616 9.9159 9.9159 9.9705 9.9705 10.1989 10.1989 10.7005 10.7005 10.8766 10.8766 11.0015 11.0015 11.6923 11.6923 11.7364 11.7364 12.1688 12.1688 12.2124 12.2124 12.7208 12.7208 13.0345 13.0345 13.0915 13.0915 13.4864 13.4864 13.5867 13.5867 13.7208 13.7208 13.9944 13.9944 14.2466 14.2466 14.3610 14.3610 14.4866 14.4866 14.7329 14.7329 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.2376 ( 11843 PWs) bands (ev): -48.9113 -48.9113 -48.9113 -48.9113 -24.7750 -24.7750 -24.7750 -24.7750 -22.3214 -22.3214 -22.3214 -22.3214 -22.2756 -22.2756 -22.2756 -22.2756 -3.0148 -3.0148 -2.9004 -2.9004 -1.9924 -1.9924 -1.7342 -1.7342 -1.5093 -1.5093 -1.2649 -1.2649 -0.4783 -0.4783 -0.2511 -0.2511 1.0649 1.0649 1.2986 1.2986 1.5372 1.5372 2.2208 2.2208 2.3155 2.3155 2.8574 2.8574 4.0722 4.0722 4.1747 4.1747 4.5579 4.5579 5.0153 5.0153 5.3509 5.3509 5.4127 5.4127 5.5091 5.5091 6.0764 6.0764 6.4005 6.4005 6.5650 6.5650 6.7620 6.7620 6.9485 6.9485 7.1658 7.1658 7.2684 7.2684 7.3231 7.3231 7.5160 7.5160 7.9190 7.9190 7.9678 7.9678 7.9754 7.9754 8.0692 8.0692 8.0900 8.0900 8.2680 8.2680 8.3530 8.3530 8.6225 8.6225 8.7279 8.7279 8.8635 8.8635 8.9459 8.9459 9.1015 9.1015 9.1747 9.1747 9.2435 9.2435 9.3128 9.3128 9.3962 9.3962 9.7218 9.7218 9.7722 9.7722 9.8013 9.8013 10.0916 10.0916 10.5027 10.5027 10.6541 10.6541 11.0037 11.0037 11.1064 11.1064 11.3426 11.3426 11.4565 11.4565 11.9814 11.9814 12.0940 12.0940 12.5774 12.5774 12.7506 12.7506 13.1567 13.1567 13.4331 13.4331 13.7761 13.7761 13.8240 13.8240 14.0466 14.0466 14.1253 14.1253 14.4366 14.4366 14.4551 14.4551 14.6488 14.6489 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2994 0.2994 0.0001 0.0001 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 11.9698 ev ! total energy = -705.42604069 Ry Harris-Foulkes estimate = -705.42604069 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.82888667 Ry hartree contribution = 142.85358571 Ry xc contribution = -193.39390968 Ry ewald contribution = -545.05659898 Ry smearing contrib. (-TS) = -0.00023107 Ry convergence has been achieved in 14 iterations Writing output data file NiMoP8.save init_run : 5.85s CPU 8.35s WALL ( 1 calls) electrons : 219.42s CPU 220.82s WALL ( 1 calls) Called by init_run: wfcinit : 5.26s CPU 7.36s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 186.24s CPU 187.35s WALL ( 14 calls) sum_band : 29.20s CPU 29.41s WALL ( 14 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.15s CPU 0.15s WALL ( 15 calls) newd : 3.83s CPU 3.87s WALL ( 15 calls) mix_rho : 0.12s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.32s WALL ( 348 calls) cegterg : 180.26s CPU 181.31s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.20s CPU 4.13s WALL ( 168 calls) addusdens : 1.48s CPU 1.50s WALL ( 14 calls) Called by *egterg: h_psi : 115.28s CPU 116.32s WALL ( 671 calls) s_psi : 16.04s CPU 15.92s WALL ( 671 calls) g_psi : 0.09s CPU 0.09s WALL ( 491 calls) cdiaghg : 39.32s CPU 39.43s WALL ( 659 calls) cegterg:over : 6.14s CPU 6.14s WALL ( 491 calls) cegterg:upda : 3.56s CPU 3.59s WALL ( 491 calls) cegterg:last : 1.43s CPU 1.45s WALL ( 168 calls) cdiaghg:chol : 1.49s CPU 1.55s WALL ( 659 calls) cdiaghg:inve : 1.29s CPU 1.27s WALL ( 659 calls) cdiaghg:para : 2.85s CPU 2.85s WALL ( 1318 calls) Called by h_psi: h_psi:vloc : 91.26s CPU 92.19s WALL ( 671 calls) h_psi:vnl : 23.91s CPU 24.01s WALL ( 671 calls) add_vuspsi : 12.59s CPU 12.66s WALL ( 671 calls) General routines calbec : 15.76s CPU 15.81s WALL ( 839 calls) fft : 0.44s CPU 0.42s WALL ( 449 calls) ffts : 0.09s CPU 0.09s WALL ( 116 calls) fftw : 106.03s CPU 107.19s WALL ( 331292 calls) interpolate : 0.21s CPU 0.21s WALL ( 116 calls) Parallel routines fft_scatter : 73.55s CPU 74.42s WALL ( 331857 calls) PWSCF : 3m53.89s CPU 4m 3.65s WALL This run was terminated on: 7: 7:14 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=