Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:42 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 35 35 10 1781 1781 270 Max 36 36 12 1788 1788 274 Sum 1295 1295 363 64265 64265 9781 bravais-lattice index = 14 lattice parameter (alat) = 6.6386 a.u. unit-cell volume = 1346.1613 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 6.638607 celldm(2)= 1.848562 celldm(3)= 2.489041 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 1.848562 0.000000 ) a(3) = ( 0.000000 0.000000 2.489041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.540961 -0.000000 ) b(3) = ( 0.000000 0.000000 0.401761 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1339204), wk = 0.0238095 k( 3) = ( 0.0000000 0.1352402 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1352402 0.1339204), wk = 0.0238095 k( 5) = ( 0.0000000 -0.2704804 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2704804 0.1339204), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1339204), wk = 0.0476190 k( 9) = ( 0.1428571 0.1352402 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1352402 0.1339204), wk = 0.0476190 k( 11) = ( 0.1428571 -0.2704804 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2704804 0.1339204), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1339204), wk = 0.0476190 k( 15) = ( 0.2857143 0.1352402 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1352402 0.1339204), wk = 0.0476190 k( 17) = ( 0.2857143 -0.2704804 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2704804 0.1339204), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1339204), wk = 0.0476190 k( 21) = ( 0.4285714 0.1352402 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1352402 0.1339204), wk = 0.0476190 k( 23) = ( 0.4285714 -0.2704804 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2704804 0.1339204), wk = 0.0476190 k( 25) = ( 0.0000000 0.1352402 -0.1339204), wk = 0.0238095 k( 26) = ( -0.1428571 0.1352402 -0.1339204), wk = 0.0476190 k( 27) = ( -0.2857143 0.1352402 -0.1339204), wk = 0.0476190 k( 28) = ( -0.4285714 0.1352402 -0.1339204), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 k( 25) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0238095 k( 26) = ( -0.1428571 0.2500000 -0.3333333), wk = 0.0476190 k( 27) = ( -0.2857143 0.2500000 -0.3333333), wk = 0.0476190 k( 28) = ( -0.4285714 0.2500000 -0.3333333), wk = 0.0476190 Dense grid: 64265 G-vectors FFT dimensions: ( 30, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 460, 68) NL pseudopotentials 1.18 Mb ( 230, 336) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.01 Mb ( 1788) G-vector shells 0.01 Mb ( 879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 460, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.70 Mb ( 336, 2, 68) Arrays for rho mixing 0.66 Mb ( 5400, 8) Initial potential from superposition of free atoms starting charge 55.99007, renormalised to 56.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 2.5 total cpu time spent up to now is 20.1 secs total energy = -152.26336604 Ry Harris-Foulkes estimate = -152.37580908 Ry estimated scf accuracy < 0.21510242 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 4.6 total cpu time spent up to now is 30.1 secs total energy = -152.26947870 Ry Harris-Foulkes estimate = -152.40381662 Ry estimated scf accuracy < 0.28327171 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 2.8 total cpu time spent up to now is 37.6 secs total energy = -152.33165914 Ry Harris-Foulkes estimate = -152.33631470 Ry estimated scf accuracy < 0.01037599 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.85E-05, avg # of iterations = 8.0 total cpu time spent up to now is 49.9 secs total energy = -152.33622611 Ry Harris-Foulkes estimate = -152.33930091 Ry estimated scf accuracy < 0.00723858 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 4.1 total cpu time spent up to now is 57.2 secs total energy = -152.33707858 Ry Harris-Foulkes estimate = -152.33735047 Ry estimated scf accuracy < 0.00072167 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 8.4 total cpu time spent up to now is 70.3 secs total energy = -152.33727781 Ry Harris-Foulkes estimate = -152.33738944 Ry estimated scf accuracy < 0.00043880 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-07, avg # of iterations = 2.2 total cpu time spent up to now is 76.6 secs total energy = -152.33733445 Ry Harris-Foulkes estimate = -152.33734374 Ry estimated scf accuracy < 0.00002665 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 3.8 total cpu time spent up to now is 85.2 secs total energy = -152.33734350 Ry Harris-Foulkes estimate = -152.33734535 Ry estimated scf accuracy < 0.00000719 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.2 total cpu time spent up to now is 91.8 secs total energy = -152.33734404 Ry Harris-Foulkes estimate = -152.33734466 Ry estimated scf accuracy < 0.00000216 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 2.5 total cpu time spent up to now is 98.3 secs total energy = -152.33734429 Ry Harris-Foulkes estimate = -152.33734436 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 4.4 total cpu time spent up to now is 108.2 secs total energy = -152.33734439 Ry Harris-Foulkes estimate = -152.33734440 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-11, avg # of iterations = 2.7 total cpu time spent up to now is 115.2 secs total energy = -152.33734439 Ry Harris-Foulkes estimate = -152.33734440 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 1.9 total cpu time spent up to now is 121.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8041 PWs) bands (ev): -3.9995 -3.9995 -3.3300 -3.3300 -1.0167 -1.0167 -0.8132 -0.8132 -0.5012 -0.5012 -0.4058 -0.4058 1.9353 1.9353 1.9697 1.9697 4.9383 4.9383 5.1527 5.1527 5.2996 5.2996 5.5378 5.5378 6.2687 6.2687 6.3212 6.3212 6.6533 6.6533 6.8428 6.8428 7.8247 7.8247 7.8457 7.8457 7.8969 7.8969 8.2314 8.2314 8.3100 8.3100 8.4991 8.4991 8.6132 8.6132 8.6286 8.6286 8.6996 8.6996 9.3267 9.3267 9.5809 9.5809 10.0671 10.0671 10.5552 10.5552 11.1606 11.1606 11.3101 11.3101 11.3905 11.3905 11.5990 11.5990 11.8061 11.8062 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 0.0068 0.0068 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 0.1339 ( 8059 PWs) bands (ev): -3.8576 -3.8576 -3.5283 -3.5283 -0.9390 -0.9390 -0.8254 -0.8254 -0.4856 -0.4856 -0.4085 -0.4085 1.9502 1.9502 2.0002 2.0002 4.6525 4.6525 4.6570 4.6570 5.5101 5.5101 5.9921 5.9921 6.3567 6.3567 6.5472 6.5472 6.7257 6.7257 6.9061 6.9061 7.7461 7.7461 7.7596 7.7596 7.8757 7.8757 7.9800 7.9800 8.2281 8.2281 8.3485 8.3485 8.4664 8.4664 8.7778 8.7778 9.0199 9.0199 9.2226 9.2226 9.8525 9.8525 10.1515 10.1515 10.6298 10.6298 11.0693 11.0693 11.1607 11.1607 11.3612 11.3612 11.6719 11.6719 11.7139 11.7139 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 0.1352-0.0000 ( 8052 PWs) bands (ev): -3.8466 -3.8466 -3.3221 -3.3221 -1.4623 -1.4623 -1.3029 -1.3029 -0.3614 -0.3614 0.1617 0.1617 1.9128 1.9128 2.3070 2.3070 4.5425 4.5425 4.9450 4.9450 5.6263 5.6263 6.0583 6.0583 6.2555 6.2555 6.3244 6.3244 6.5177 6.5177 6.7812 6.7812 7.1726 7.1726 7.2893 7.2893 7.8543 7.8543 8.0528 8.0528 8.1310 8.1310 8.2884 8.2884 8.8476 8.8476 9.0449 9.0449 9.4532 9.4532 9.4738 9.4738 9.5985 9.5985 10.6031 10.6031 10.8677 10.8677 11.1032 11.1032 11.3096 11.3096 11.3901 11.3901 11.4576 11.4576 11.7754 11.7755 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 0.0002 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 k = 0.0000 0.1352 0.1339 ( 8047 PWs) bands (ev): -3.7241 -3.7241 -3.4606 -3.4606 -1.4938 -1.4938 -1.3761 -1.3761 -0.1577 -0.1577 0.1009 0.1009 2.0630 2.0630 2.2497 2.2497 4.2679 4.2679 4.5644 4.5644 5.9895 5.9895 6.3113 6.3113 6.3262 6.3262 6.4460 6.4460 6.4627 6.4627 6.9085 6.9085 7.1028 7.1028 7.4029 7.4029 7.8226 7.8226 7.9580 7.9580 8.0250 8.0250 8.1145 8.1145 8.9963 8.9963 9.0739 9.0739 9.2900 9.2900 9.3829 9.3829 9.8959 9.8959 10.6080 10.6080 10.8282 10.8282 11.0643 11.0643 11.2950 11.2950 11.3547 11.3547 11.5473 11.5473 11.7686 11.7700 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 0.0001 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 k = 0.0000-0.2705 0.0000 ( 8060 PWs) bands (ev): -3.5010 -3.5010 -3.5009 -3.5009 -1.6876 -1.6876 -1.6876 -1.6876 0.0443 0.0443 0.0443 0.0443 2.3180 2.3180 2.3180 2.3180 4.6162 4.6162 4.6162 4.6162 5.9158 5.9158 5.9158 5.9158 6.3197 6.3197 6.3197 6.3197 6.4799 6.4799 6.4799 6.4799 7.3120 7.3120 7.3120 7.3120 7.5965 7.5965 7.5965 7.5965 7.9554 7.9554 7.9554 7.9554 9.2617 9.2617 9.2617 9.2617 9.9042 9.9042 9.9042 9.9042 10.4632 10.4632 10.4632 10.4632 10.6079 10.6079 10.6079 10.6079 11.2652 11.2652 11.2652 11.2652 11.7763 11.7763 11.7764 11.7764 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 0.8559 0.8559 0.8555 0.8555 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2705 0.1339 ( 8070 PWs) bands (ev): -3.4720 -3.4720 -3.4720 -3.4720 -1.7973 -1.7973 -1.7973 -1.7973 0.1814 0.1814 0.1814 0.1814 2.2813 2.2813 2.2813 2.2813 4.6304 4.6304 4.6304 4.6304 5.4448 5.4448 5.4448 5.4448 6.3287 6.3287 6.3287 6.3287 7.0949 7.0949 7.0949 7.0949 7.4003 7.4003 7.4003 7.4003 7.5991 7.5991 7.5991 7.5991 7.9635 7.9635 7.9635 7.9635 9.0635 9.0635 9.0635 9.0635 9.8010 9.8010 9.8010 9.8010 10.3858 10.3858 10.3859 10.3859 10.6043 10.6043 10.6043 10.6043 11.1576 11.1576 11.1576 11.1576 11.7143 11.7143 11.7143 11.7143 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 0.9994 0.9994 0.9994 0.9994 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 8041 PWs) bands (ev): -3.7663 -3.7663 -3.1249 -3.1249 -0.8453 -0.8453 -0.6592 -0.6592 -0.3408 -0.3408 -0.3093 -0.3093 1.8295 1.8295 1.8494 1.8494 4.6274 4.6274 4.7911 4.7911 5.2357 5.2357 5.5177 5.5177 5.6355 5.6355 6.2841 6.2841 6.3089 6.3089 6.7687 6.7687 7.2781 7.2781 7.3980 7.3980 7.4440 7.4440 7.8372 7.8372 8.0339 8.0339 8.1490 8.1490 8.1593 8.1593 8.9831 8.9831 9.1001 9.1001 9.8362 9.8362 10.0388 10.0388 10.2837 10.2837 10.3768 10.3768 10.8949 10.8949 11.0030 11.0030 11.4077 11.4077 11.4154 11.4154 12.0763 12.0763 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1339 ( 8049 PWs) bands (ev): -3.6295 -3.6295 -3.3136 -3.3136 -0.7736 -0.7736 -0.6663 -0.6663 -0.3485 -0.3485 -0.3040 -0.3040 1.8430 1.8430 1.8742 1.8742 4.5839 4.5839 4.7699 4.7699 5.0158 5.0158 5.3758 5.3758 5.7911 5.7911 6.2576 6.2576 6.6346 6.6346 6.7947 6.7947 7.3423 7.3423 7.5135 7.5135 7.5345 7.5345 7.7007 7.7007 7.8892 7.8892 8.2330 8.2330 8.3080 8.3080 8.6697 8.6697 9.2286 9.2286 9.8849 9.8849 9.9223 9.9223 10.0028 10.0028 10.2646 10.2646 10.7852 10.7852 11.1670 11.1670 11.4044 11.4044 11.7865 11.7865 12.2196 12.2196 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 = 0.1429 0.1352-0.0000 ( 8054 PWs) bands (ev): -3.6191 -3.6191 -3.1179 -3.1179 -1.2880 -1.2880 -1.1342 -1.1342 -0.1852 -0.1852 0.2446 0.2446 1.8248 1.8248 2.0669 2.0669 4.5666 4.5666 4.6677 4.6677 5.4506 5.4506 5.4591 5.4591 5.7184 5.7184 5.9356 5.9356 6.3745 6.3745 6.8218 6.8218 6.8442 6.8442 7.5359 7.5359 7.6574 7.6574 7.8631 7.8631 8.0042 8.0042 8.3046 8.3046 8.5273 8.5273 8.6951 8.6951 8.8313 8.8313 9.4645 9.4645 9.9561 9.9561 9.9923 9.9923 11.0607 11.0607 11.1679 11.1679 11.3344 11.3344 11.5515 11.5515 11.7627 11.7627 11.8308 11.8309 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 = 0.1429 0.1352 0.1339 ( 8048 PWs) bands (ev): -3.5014 -3.5014 -3.2496 -3.2496 -1.3151 -1.3151 -1.2032 -1.2032 -0.0137 -0.0137 0.2008 0.2008 1.9199 1.9199 2.0305 2.0305 4.4125 4.4125 4.6762 4.6762 5.0948 5.0948 5.3329 5.3329 5.9825 5.9825 6.2326 6.2326 6.4826 6.4826 6.9613 6.9613 7.0867 7.0867 7.4065 7.4065 7.6403 7.6403 7.8418 7.8418 8.0046 8.0046 8.1132 8.1132 8.2594 8.2594 8.4625 8.4625 9.2569 9.2569 9.3583 9.3583 9.8823 9.8823 9.9739 9.9739 10.9850 10.9850 11.0764 11.0764 11.5381 11.5381 11.5709 11.5709 11.7322 11.7322 11.9410 11.9410 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 = 0.1429-0.2705 0.0000 ( 8050 PWs) bands (ev): -3.2883 -3.2883 -3.2883 -3.2883 -1.5063 -1.5063 -1.5009 -1.5009 0.1775 0.1775 0.1857 0.1857 2.0943 2.0943 2.0950 2.0950 4.5318 4.5318 4.5330 4.5330 5.5731 5.5731 5.5760 5.5760 5.7376 5.7376 5.7478 5.7478 6.3588 6.3588 6.3690 6.3690 7.4427 7.4427 7.4550 7.4550 7.5103 7.5103 7.5367 7.5367 8.1914 8.1914 8.2139 8.2139 8.7896 8.7896 8.8127 8.8127 9.2097 9.2097 9.2441 9.2441 9.4820 9.4820 9.4866 9.4866 11.5472 11.5472 11.5652 11.5652 11.7344 11.7344 11.7567 11.7567 11.9119 11.9119 11.9152 11.9152 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 = 0.1429-0.2705 0.1339 ( 8056 PWs) bands (ev): -3.2613 -3.2613 -3.2613 -3.2613 -1.6066 -1.6066 -1.6042 -1.6042 0.3000 0.3000 0.3038 0.3038 2.0713 2.0713 2.0717 2.0717 4.4957 4.4957 4.4977 4.4977 5.3941 5.3941 5.4018 5.4018 5.7746 5.7746 5.7752 5.7752 6.7034 6.7034 6.7112 6.7112 7.3009 7.3009 7.3104 7.3104 7.6582 7.6582 7.6743 7.6743 8.0439 8.0439 8.0542 8.0542 8.8766 8.8766 8.8945 8.8945 8.9620 8.9620 8.9737 8.9737 9.4754 9.4754 9.4825 9.4825 11.6633 11.6633 11.6750 11.6750 11.7836 11.7836 11.7853 11.7853 11.9922 11.9922 12.0109 12.0109 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 = 0.2857-0.0000-0.0000 ( 8033 PWs) bands (ev): -3.0812 -3.0812 -2.5191 -2.5191 -0.3821 -0.3821 -0.2873 -0.2873 -0.0609 -0.0609 0.0778 0.0778 0.9624 0.9624 1.1848 1.1848 3.6090 3.6090 4.3699 4.3699 4.7635 4.7635 5.4623 5.4623 5.4720 5.4720 5.9146 5.9146 6.0506 6.0506 6.7850 6.7850 6.8048 6.8048 6.8952 6.8952 6.9748 6.9748 7.4113 7.4113 7.5928 7.5928 7.7142 7.7142 8.2621 8.2621 8.4137 8.4137 8.7100 8.7100 9.4739 9.4739 9.6532 9.6532 9.9694 9.9694 10.6070 10.6070 10.9047 10.9047 11.8524 11.8524 11.8894 11.8894 11.9141 11.9141 12.3256 12.3256 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1339 ( 8025 PWs) bands (ev): -2.9591 -2.9591 -2.6813 -2.6813 -0.3323 -0.3323 -0.2689 -0.2689 -0.0396 -0.0396 0.0034 0.0034 1.0151 1.0151 1.1320 1.1320 3.8765 3.8765 4.3208 4.3208 4.9344 4.9344 5.1197 5.1197 5.4795 5.4795 5.6438 5.6438 6.3709 6.3709 6.4472 6.4472 6.7068 6.7068 6.9228 6.9228 7.3124 7.3124 7.3362 7.3362 7.6727 7.6727 7.9004 7.9004 8.3747 8.3747 8.4619 8.4619 8.5528 8.5528 8.7955 8.7955 9.7794 9.7794 10.0182 10.0182 10.5225 10.5225 11.1865 11.1865 11.4557 11.4557 11.9471 11.9471 12.3826 12.3826 12.4244 12.4244 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 0.0706 0.0706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1352-0.0000 ( 8055 PWs) bands (ev): -2.9506 -2.9506 -2.5147 -2.5147 -0.8102 -0.8102 -0.6617 -0.6617 0.2385 0.2385 0.3896 0.3896 1.0361 1.0361 1.1545 1.1545 3.8326 3.8326 4.4032 4.4032 4.8067 4.8067 4.9834 4.9834 5.5314 5.5314 5.7686 5.7686 6.4689 6.4689 6.5217 6.5217 6.7738 6.7738 7.0252 7.0252 7.1151 7.1151 7.4872 7.4872 7.5777 7.5777 7.9324 7.9324 8.3824 8.3824 8.4261 8.4261 8.7521 8.7521 8.9551 8.9551 9.1007 9.1007 9.3205 9.3205 11.1939 11.1939 11.5244 11.5244 11.8586 11.8586 12.0466 12.0466 12.1346 12.1346 12.1886 12.1887 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 = 0.2857 0.1352 0.1339 ( 8033 PWs) bands (ev): -2.8468 -2.8468 -2.6275 -2.6275 -0.8226 -0.8226 -0.7230 -0.7230 0.3095 0.3095 0.3973 0.3973 1.0562 1.0562 1.1245 1.1245 4.0361 4.0361 4.5385 4.5385 4.7568 4.7568 5.1210 5.1210 5.1959 5.1959 5.6089 5.6089 6.4492 6.4492 6.4847 6.4847 6.9149 6.9149 7.0907 7.0907 7.1520 7.1520 7.4284 7.4284 7.6905 7.6905 7.9564 7.9564 8.1922 8.1922 8.2755 8.2755 8.6669 8.6669 8.8880 8.8880 9.1634 9.1634 9.1806 9.1806 11.3201 11.3201 11.5188 11.5188 11.7683 11.7683 12.0834 12.0834 12.2428 12.2428 12.6325 12.6326 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 = 0.2857-0.2705-0.0000 ( 8060 PWs) bands (ev): -2.6626 -2.6626 -2.6622 -2.6622 -0.9896 -0.9896 -0.9808 -0.9808 0.4528 0.4528 0.4647 0.4647 1.1241 1.1241 1.1244 1.1244 4.4087 4.4087 4.4114 4.4114 4.5388 4.5388 4.5483 4.5483 5.5381 5.5381 5.5649 5.5649 6.8032 6.8032 6.8111 6.8111 7.0620 7.0620 7.0772 7.0772 7.3414 7.3414 7.3776 7.3776 7.5456 7.5456 7.5551 7.5551 8.4811 8.4811 8.5069 8.5069 8.6407 8.6407 8.6609 8.6609 8.7650 8.7650 8.7860 8.7860 11.5479 11.5479 11.5553 11.5553 11.9299 11.9299 11.9351 11.9351 12.3596 12.3596 12.3683 12.3683 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 = 0.2857-0.2705 0.1339 ( 8036 PWs) bands (ev): -2.6402 -2.6402 -2.6400 -2.6400 -1.0675 -1.0675 -1.0636 -1.0636 0.5266 0.5266 0.5319 0.5319 1.1115 1.1115 1.1116 1.1116 4.4342 4.4342 4.4492 4.4492 4.6983 4.6983 4.7137 4.7137 5.4395 5.4395 5.4501 5.4501 6.6522 6.6522 6.6554 6.6554 7.0360 7.0360 7.0451 7.0451 7.5210 7.5210 7.5221 7.5221 7.5748 7.5748 7.5789 7.5789 8.1704 8.1704 8.1811 8.1811 8.5642 8.5642 8.5796 8.5796 8.8328 8.8328 8.8474 8.8474 11.6621 11.6621 11.6665 11.6665 12.3269 12.3269 12.3285 12.3286 12.5891 12.5891 12.5924 12.5924 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 = 0.4286-0.0000-0.0000 ( 8023 PWs) bands (ev): -1.9875 -1.9875 -1.5477 -1.5477 -0.5857 -0.5857 -0.3796 -0.3796 0.2142 0.2142 0.2467 0.2467 0.3319 0.3319 0.4442 0.4442 3.4621 3.4621 3.9450 3.9450 4.1742 4.1742 4.1940 4.1940 5.3241 5.3241 5.9569 5.9569 6.2402 6.2402 6.3528 6.3528 7.0973 7.0973 7.1390 7.1390 7.2657 7.2657 7.5379 7.5379 7.7085 7.7085 7.8663 7.8663 7.9086 7.9086 8.0766 8.0766 8.2614 8.2614 8.6865 8.6865 8.9016 8.9016 9.0139 9.0139 10.9947 10.9947 11.5037 11.5037 11.5166 11.5166 12.0856 12.0856 12.8261 12.8261 12.9188 12.9189 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 = 0.4286-0.0000 0.1339 ( 8012 PWs) bands (ev): -1.8906 -1.8906 -1.6728 -1.6728 -0.5174 -0.5174 -0.4115 -0.4115 0.2233 0.2233 0.2773 0.2773 0.2980 0.2980 0.3506 0.3506 3.7141 3.7141 4.0761 4.0761 4.1003 4.1003 4.2245 4.2245 5.5703 5.5703 6.0008 6.0008 6.2284 6.2284 6.3518 6.3518 6.8315 6.8315 6.8962 6.8962 7.2169 7.2169 7.2545 7.2545 7.3570 7.3570 7.4054 7.4054 8.0106 8.0106 8.0694 8.0694 8.4402 8.4402 8.6704 8.6704 9.1917 9.1917 9.4245 9.4245 11.1079 11.1079 11.5165 11.5165 11.5363 11.5363 11.9233 11.9233 12.5513 12.5513 12.6705 12.6705 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 = 0.4286 0.1352-0.0000 ( 8018 PWs) bands (ev): -1.8836 -1.8836 -1.5475 -1.5475 -0.5301 -0.5301 -0.4133 -0.4133 0.0057 0.0057 0.0647 0.0647 0.4172 0.4172 0.4721 0.4721 3.7887 3.7887 3.8137 3.8137 4.2643 4.2643 4.3266 4.3266 5.6017 5.6017 5.8440 5.8440 6.0893 6.0893 6.5669 6.5669 6.6352 6.6352 6.9963 6.9963 7.2459 7.2459 7.2843 7.2843 7.6499 7.6499 7.8623 7.8623 7.8973 7.8973 8.1615 8.1615 8.4483 8.4483 8.5470 8.5470 8.7944 8.7944 8.8278 8.8278 11.5986 11.5986 11.6681 11.6681 11.9742 11.9742 12.0549 12.0549 12.5332 12.5333 12.5643 12.5644 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 = 0.4286 0.1352 0.1339 ( 8018 PWs) bands (ev): -1.8022 -1.8022 -1.6329 -1.6329 -0.4839 -0.4839 -0.4238 -0.4238 -0.0227 -0.0227 0.0185 0.0185 0.4064 0.4064 0.4406 0.4406 3.9274 3.9274 4.0584 4.0584 4.3402 4.3402 4.3947 4.3947 5.5631 5.5631 5.8846 5.8846 6.0215 6.0215 6.3386 6.3386 6.7292 6.7292 6.8622 6.8622 7.1292 7.1292 7.1972 7.1972 7.4382 7.4382 7.5140 7.5140 7.9896 7.9896 8.1644 8.1644 8.3252 8.3252 8.5710 8.5710 8.7838 8.7838 8.9815 8.9815 11.6580 11.6580 11.8429 11.8429 12.0375 12.0375 12.1970 12.1970 12.3790 12.3790 12.6367 12.6367 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 = 0.4286-0.2705-0.0000 ( 8018 PWs) bands (ev): -1.6624 -1.6624 -1.6606 -1.6606 -0.4704 -0.4704 -0.4552 -0.4552 -0.1033 -0.1033 -0.0923 -0.0923 0.4407 0.4407 0.4453 0.4453 3.9341 3.9341 3.9354 3.9354 4.4177 4.4177 4.4182 4.4182 5.6413 5.6413 5.6434 5.6434 6.3473 6.3473 6.3477 6.3477 6.8059 6.8059 6.8283 6.8283 7.0496 7.0496 7.0555 7.0555 7.6031 7.6031 7.6373 7.6373 8.1529 8.1529 8.1675 8.1675 8.5039 8.5039 8.5359 8.5359 8.6045 8.6045 8.6128 8.6128 11.7912 11.7912 11.8025 11.8025 11.8738 11.8738 11.8903 11.8903 12.6087 12.6087 12.6348 12.6348 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 = 0.4286-0.2705 0.1339 ( 8002 PWs) bands (ev): -1.6451 -1.6451 -1.6442 -1.6442 -0.4723 -0.4723 -0.4644 -0.4644 -0.1370 -0.1370 -0.1311 -0.1311 0.4206 0.4206 0.4229 0.4229 4.1352 4.1352 4.1368 4.1368 4.5727 4.5727 4.5757 4.5757 5.4821 5.4821 5.4825 5.4825 6.3558 6.3558 6.3574 6.3574 6.6906 6.6906 6.6982 6.6982 6.8928 6.8928 6.8995 6.8995 7.6905 7.6905 7.7064 7.7064 8.0406 8.0406 8.0427 8.0427 8.3458 8.3458 8.3584 8.3584 8.5723 8.5723 8.5762 8.5762 11.9559 11.9559 11.9586 11.9586 12.2436 12.2436 12.2650 12.2650 12.8586 12.8586 12.8593 12.8593 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 0.1352-0.1339 ( 8047 PWs) bands (ev): -3.7241 -3.7241 -3.4606 -3.4606 -1.4938 -1.4938 -1.3761 -1.3761 -0.1577 -0.1577 0.1009 0.1009 2.0630 2.0630 2.2497 2.2497 4.2679 4.2679 4.5644 4.5644 5.9895 5.9895 6.3113 6.3113 6.3262 6.3262 6.4460 6.4460 6.4626 6.4626 6.9085 6.9085 7.1028 7.1028 7.4029 7.4029 7.8226 7.8226 7.9580 7.9580 8.0250 8.0250 8.1145 8.1145 8.9963 8.9963 9.0739 9.0739 9.2900 9.2900 9.3829 9.3829 9.8959 9.8959 10.6080 10.6080 10.8283 10.8283 11.0643 11.0643 11.2950 11.2950 11.3547 11.3547 11.5473 11.5473 11.7680 11.7680 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 0.0001 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 k =-0.1429 0.1352-0.1339 ( 8048 PWs) bands (ev): -3.5014 -3.5014 -3.2496 -3.2496 -1.3151 -1.3151 -1.2032 -1.2032 -0.0137 -0.0137 0.2008 0.2008 1.9199 1.9199 2.0305 2.0305 4.4125 4.4125 4.6762 4.6762 5.0948 5.0948 5.3329 5.3329 5.9824 5.9824 6.2326 6.2326 6.4826 6.4826 6.9613 6.9613 7.0867 7.0867 7.4065 7.4065 7.6403 7.6403 7.8418 7.8418 8.0046 8.0046 8.1132 8.1132 8.2594 8.2594 8.4625 8.4625 9.2569 9.2569 9.3583 9.3583 9.8823 9.8823 9.9739 9.9739 10.9850 10.9850 11.0764 11.0764 11.5381 11.5381 11.5709 11.5709 11.7322 11.7322 11.9410 11.9410 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 =-0.2857 0.1352-0.1339 ( 8033 PWs) bands (ev): -2.8468 -2.8468 -2.6275 -2.6275 -0.8226 -0.8226 -0.7230 -0.7230 0.3095 0.3095 0.3973 0.3973 1.0562 1.0562 1.1245 1.1245 4.0361 4.0361 4.5385 4.5385 4.7568 4.7568 5.1210 5.1210 5.1959 5.1959 5.6089 5.6089 6.4492 6.4492 6.4847 6.4847 6.9149 6.9149 7.0907 7.0907 7.1520 7.1520 7.4284 7.4284 7.6905 7.6905 7.9564 7.9564 8.1922 8.1922 8.2755 8.2755 8.6669 8.6669 8.8880 8.8880 9.1634 9.1634 9.1806 9.1806 11.3202 11.3202 11.5188 11.5188 11.7684 11.7684 12.0834 12.0834 12.2428 12.2428 12.6324 12.6324 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 =-0.4286 0.1352-0.1339 ( 8018 PWs) bands (ev): -1.8022 -1.8022 -1.6329 -1.6329 -0.4839 -0.4839 -0.4239 -0.4239 -0.0227 -0.0227 0.0185 0.0185 0.4064 0.4064 0.4406 0.4406 3.9274 3.9274 4.0584 4.0584 4.3402 4.3402 4.3947 4.3947 5.5631 5.5631 5.8846 5.8846 6.0214 6.0214 6.3386 6.3386 6.7292 6.7292 6.8622 6.8622 7.1292 7.1292 7.1972 7.1972 7.4382 7.4382 7.5140 7.5140 7.9896 7.9896 8.1644 8.1644 8.3252 8.3252 8.5710 8.5710 8.7838 8.7838 8.9815 8.9815 11.6580 11.6580 11.8429 11.8429 12.0375 12.0375 12.1970 12.1970 12.3790 12.3790 12.6367 12.6367 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 the Fermi energy is 10.4874 ev ! total energy = -152.33734439 Ry Harris-Foulkes estimate = -152.33734440 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 58.29149468 Ry hartree contribution = 6.28271737 Ry xc contribution = -61.62944362 Ry ewald contribution = -155.28206676 Ry smearing contrib. (-TS) = -0.00004606 Ry convergence has been achieved in 13 iterations Writing output data file ZrP2.save init_run : 4.01s CPU 4.11s WALL ( 1 calls) electrons : 114.80s CPU 115.96s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 3.87s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 99.12s CPU 100.12s WALL ( 14 calls) sum_band : 14.31s CPU 14.45s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.05s WALL ( 14 calls) newd : 1.32s CPU 1.33s WALL ( 14 calls) mix_rho : 0.04s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.54s WALL ( 812 calls) cegterg : 91.36s CPU 92.21s WALL ( 392 calls) Called by sum_band: sum_band:bec : 3.49s CPU 3.46s WALL ( 392 calls) addusdens : 0.36s CPU 0.36s WALL ( 14 calls) Called by *egterg: h_psi : 59.50s CPU 60.20s WALL ( 1907 calls) s_psi : 7.18s CPU 7.26s WALL ( 1907 calls) g_psi : 0.15s CPU 0.14s WALL ( 1487 calls) cdiaghg : 17.56s CPU 17.86s WALL ( 1851 calls) cegterg:over : 3.47s CPU 3.47s WALL ( 1487 calls) cegterg:upda : 3.29s CPU 3.21s WALL ( 1487 calls) cegterg:last : 1.05s CPU 1.05s WALL ( 415 calls) cdiaghg:chol : 1.01s CPU 1.06s WALL ( 1851 calls) cdiaghg:inve : 0.64s CPU 0.72s WALL ( 1851 calls) cdiaghg:para : 1.31s CPU 1.24s WALL ( 3702 calls) Called by h_psi: h_psi:vloc : 45.52s CPU 46.14s WALL ( 1907 calls) h_psi:vnl : 13.77s CPU 13.84s WALL ( 1907 calls) add_vuspsi : 7.48s CPU 7.42s WALL ( 1907 calls) General routines calbec : 8.35s CPU 8.54s WALL ( 2299 calls) fft : 0.08s CPU 0.07s WALL ( 268 calls) fftw : 50.50s CPU 51.12s WALL ( 371404 calls) Parallel routines fft_scatter : 18.32s CPU 18.91s WALL ( 371672 calls) PWSCF : 2m 2.18s CPU 2m 5.22s WALL This run was terminated on: 21: 5:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=