Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:33: 8 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 39 39 11 2025 2025 305 Max 40 40 12 2032 2032 314 Sum 1419 1419 407 72979 72979 11099 bravais-lattice index = 14 lattice parameter (alat) = 6.9712 a.u. unit-cell volume = 1528.3449 (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)= 6.971199 celldm(2)= 1.843589 celldm(3)= 2.447005 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 1.843589 0.000000 ) a(3) = ( 0.000000 0.000000 2.447005 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.542420 -0.000000 ) b(3) = ( 0.000000 0.000000 0.408663 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) As 5.00 74.92160 As( 1.00) 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9217945 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2235023 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9217945 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2235023 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9217945 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2235023 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9217945 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2235023 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 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 0.1362210), wk = 0.0238095 k( 3) = ( 0.0000000 0.1356051 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1356051 0.1362210), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2712101 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2712101 0.1362210), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1362210), wk = 0.0476190 k( 9) = ( 0.1428571 0.1356051 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1356051 0.1362210), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2712101 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2712101 0.1362210), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1362210), wk = 0.0476190 k( 15) = ( 0.2857143 0.1356051 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1356051 0.1362210), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2712101 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2712101 0.1362210), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1362210), wk = 0.0476190 k( 21) = ( 0.4285714 0.1356051 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1356051 0.1362210), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2712101 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2712101 0.1362210), 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 = 0.0476190 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 = 0.0952381 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 = 0.0952381 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 = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 72979 G-vectors FFT dimensions: ( 32, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 512, 68) NL pseudopotentials 0.69 Mb ( 256, 176) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2032) G-vector shells 0.01 Mb ( 1036) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 512, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.37 Mb ( 176, 2, 68) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 55.98952, renormalised to 56.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 27.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.3 secs total energy = -203.52617098 Ry Harris-Foulkes estimate = -203.58606698 Ry estimated scf accuracy < 0.13552528 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.7 total cpu time spent up to now is 19.3 secs total energy = -203.52740097 Ry Harris-Foulkes estimate = -203.58779450 Ry estimated scf accuracy < 0.11323430 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.4 secs total energy = -203.55772356 Ry Harris-Foulkes estimate = -203.56145933 Ry estimated scf accuracy < 0.00943267 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 7.4 total cpu time spent up to now is 32.3 secs total energy = -203.56028232 Ry Harris-Foulkes estimate = -203.56106277 Ry estimated scf accuracy < 0.00171024 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.05E-06, avg # of iterations = 7.7 total cpu time spent up to now is 39.8 secs total energy = -203.56052395 Ry Harris-Foulkes estimate = -203.56060535 Ry estimated scf accuracy < 0.00019818 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 4.0 total cpu time spent up to now is 45.8 secs total energy = -203.56057807 Ry Harris-Foulkes estimate = -203.56057883 Ry estimated scf accuracy < 0.00000271 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 5.5 total cpu time spent up to now is 53.9 secs total energy = -203.56058190 Ry Harris-Foulkes estimate = -203.56058293 Ry estimated scf accuracy < 0.00000234 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 2.1 total cpu time spent up to now is 58.3 secs total energy = -203.56058216 Ry Harris-Foulkes estimate = -203.56058222 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 4.7 total cpu time spent up to now is 65.9 secs total energy = -203.56058225 Ry Harris-Foulkes estimate = -203.56058227 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 2.3 total cpu time spent up to now is 70.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9145 PWs) bands (ev): -4.5840 -4.5840 -3.9325 -3.9325 -1.9925 -1.9925 -1.7111 -1.7111 -1.3987 -1.3987 -1.3277 -1.3277 0.5184 0.5184 0.5796 0.5796 4.4274 4.4274 4.7147 4.7147 4.9037 4.9037 5.0306 5.0306 5.8159 5.8159 6.0863 6.0863 6.4551 6.4551 6.5317 6.5317 6.9660 6.9660 7.2739 7.2739 7.3805 7.3805 7.6560 7.6560 7.8113 7.8113 8.0657 8.0657 8.0897 8.0897 8.2145 8.2145 8.3125 8.3125 8.8284 8.8284 9.2615 9.2615 9.4134 9.4134 9.8404 9.8404 10.3171 10.3171 10.6125 10.6125 10.6136 10.6136 10.8279 10.8279 11.1431 11.1431 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 0.0072 0.0072 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 0.1362 ( 9132 PWs) bands (ev): -4.4492 -4.4492 -4.1307 -4.1307 -1.8675 -1.8675 -1.7153 -1.7153 -1.3946 -1.3946 -1.3842 -1.3842 0.5646 0.5646 0.5766 0.5766 4.1992 4.1992 4.2430 4.2430 4.9826 4.9826 5.4838 5.4838 6.1572 6.1572 6.3007 6.3007 6.3593 6.3593 6.4078 6.4078 7.2387 7.2387 7.3055 7.3055 7.5051 7.5051 7.5438 7.5438 7.8060 7.8060 7.8799 7.8799 7.9310 7.9310 7.9635 7.9635 8.4576 8.4576 8.5432 8.5432 9.3031 9.3031 9.6401 9.6401 9.9640 9.9640 10.4107 10.4107 10.5514 10.5514 10.7924 10.7924 10.8495 10.8495 10.9720 10.9720 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 0.9999 0.9999 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 0.1356-0.0000 ( 9125 PWs) bands (ev): -4.4418 -4.4418 -3.9286 -3.9286 -2.3123 -2.3123 -2.1813 -2.1813 -1.3033 -1.3033 -0.9223 -0.9223 0.5751 0.5751 0.8510 0.8510 4.2328 4.2328 4.3867 4.3867 5.1875 5.1875 5.4938 5.4938 5.7442 5.7442 6.0639 6.0639 6.3121 6.3121 6.4823 6.4823 6.6739 6.6739 6.7770 6.7770 7.3814 7.3814 7.5947 7.5947 7.7225 7.7225 7.7371 7.7371 8.3282 8.3282 8.4788 8.4788 8.7940 8.7940 9.0268 9.0268 9.2030 9.2030 9.8770 9.8770 10.0961 10.0961 10.3752 10.3752 10.5551 10.5551 10.6271 10.6271 10.6537 10.6537 11.1884 11.1884 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 0.0005 0.0005 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 0.1356 0.1362 ( 9117 PWs) bands (ev): -4.3244 -4.3244 -4.0672 -4.0672 -2.3461 -2.3461 -2.2275 -2.2275 -1.1513 -1.1513 -0.9491 -0.9491 0.6701 0.6701 0.8019 0.8019 3.9013 3.9013 4.1577 4.1577 5.4380 5.4380 5.7308 5.7308 5.9101 5.9101 6.1287 6.1287 6.2675 6.2675 6.3684 6.3684 6.7451 6.7451 7.0815 7.0815 7.4569 7.4569 7.5093 7.5093 7.5942 7.5942 7.6547 7.6547 8.4081 8.4081 8.5599 8.5599 8.7005 8.7005 8.8630 8.8630 9.1642 9.1642 9.7710 9.7710 10.1175 10.1175 10.2894 10.2894 10.5286 10.5286 10.6031 10.6031 10.7827 10.7827 11.1473 11.1475 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 0.5445 0.5445 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 = 0.0000-0.2712 0.0000 ( 9084 PWs) bands (ev): -4.1121 -4.1121 -4.1121 -4.1121 -2.5056 -2.5056 -2.5056 -2.5056 -1.0294 -1.0294 -1.0294 -1.0294 0.9187 0.9187 0.9187 0.9187 4.1745 4.1745 4.1745 4.1745 5.4374 5.4374 5.4374 5.4374 6.0288 6.0288 6.0288 6.0288 6.1218 6.1218 6.1218 6.1218 6.8111 6.8111 6.8111 6.8111 7.1737 7.1737 7.1737 7.1737 7.4849 7.4849 7.4849 7.4849 8.9196 8.9196 8.9196 8.9196 9.2825 9.2825 9.2825 9.2825 9.7635 9.7635 9.7635 9.7635 9.8161 9.8161 9.8161 9.8161 10.5777 10.5777 10.5777 10.5777 10.9805 10.9805 10.9805 10.9805 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 0.6753 0.6753 0.6753 0.6753 0.0418 0.0418 0.0418 0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2712 0.1362 ( 9092 PWs) bands (ev): -4.0826 -4.0826 -4.0826 -4.0826 -2.6180 -2.6180 -2.6180 -2.6180 -0.8958 -0.8958 -0.8958 -0.8958 0.8911 0.8911 0.8911 0.8911 4.1337 4.1337 4.1337 4.1337 4.9986 4.9986 4.9986 4.9986 6.1267 6.1267 6.1267 6.1267 6.7654 6.7654 6.7654 6.7654 6.9520 6.9520 6.9520 6.9520 7.1388 7.1388 7.1388 7.1388 7.4880 7.4880 7.4880 7.4880 8.5457 8.5457 8.5457 8.5457 9.1943 9.1943 9.1943 9.1943 9.6998 9.6998 9.6998 9.6998 9.8197 9.8197 9.8197 9.8197 10.4130 10.4130 10.4130 10.4130 10.9355 10.9355 10.9355 10.9355 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 0.9956 0.9956 0.9956 0.9956 0.0323 0.0323 0.0323 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 9097 PWs) bands (ev): -4.3713 -4.3713 -3.7453 -3.7453 -1.8440 -1.8440 -1.5887 -1.5887 -1.3142 -1.3142 -1.2041 -1.2041 0.4107 0.4107 0.4368 0.4368 4.3548 4.3548 4.5285 4.5285 4.7027 4.7027 4.9842 4.9842 5.2236 5.2236 5.8321 5.8321 6.0458 6.0458 6.4444 6.4444 6.7877 6.7877 6.9083 6.9083 7.0109 7.0109 7.3046 7.3046 7.5776 7.5776 7.6883 7.6883 7.7513 7.7513 8.3245 8.3245 8.5692 8.5692 9.2862 9.2862 9.3424 9.3424 9.6857 9.6857 9.7290 9.7290 10.1746 10.1746 10.3385 10.3385 10.8119 10.8119 10.8672 10.8672 11.2045 11.2045 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 0.9984 0.9984 0.9634 0.9634 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 0.1362 ( 9124 PWs) bands (ev): -4.2410 -4.2410 -3.9344 -3.9344 -1.7285 -1.7285 -1.5897 -1.5897 -1.3035 -1.3035 -1.2743 -1.2743 0.4401 0.4401 0.4454 0.4454 4.2207 4.2207 4.3856 4.3856 4.7073 4.7073 5.0210 5.0210 5.3723 5.3723 5.7797 5.7797 6.2151 6.2151 6.3464 6.3464 6.8401 6.8401 7.0557 7.0557 7.1328 7.1328 7.3721 7.3721 7.4039 7.4039 7.7401 7.7401 7.8893 7.8893 8.1514 8.1514 8.6105 8.6105 9.1552 9.1552 9.1977 9.1977 9.3794 9.3794 9.7691 9.7691 10.1583 10.1583 10.5492 10.5492 10.6321 10.6321 11.0065 11.0065 11.4746 11.4753 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 0.5800 0.5800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1356-0.0000 ( 9115 PWs) bands (ev): -4.2341 -4.2341 -3.7419 -3.7419 -2.1624 -2.1624 -2.0355 -2.0355 -1.1668 -1.1668 -0.8566 -0.8566 0.4593 0.4593 0.6350 0.6350 4.2312 4.2312 4.3692 4.3692 4.9961 4.9961 5.0077 5.0077 5.4651 5.4651 5.5188 5.5188 5.9929 5.9929 6.3320 6.3320 6.4838 6.4838 6.9366 6.9366 7.2294 7.2294 7.4508 7.4508 7.4818 7.4818 7.8239 7.8239 8.0017 8.0017 8.1541 8.1541 8.3784 8.3784 8.9713 8.9713 9.3439 9.3439 9.3979 9.3979 10.3350 10.3350 10.3873 10.3873 10.5249 10.5250 10.8524 10.8524 10.9974 10.9975 11.0852 11.0853 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 0.1356 0.1362 ( 9123 PWs) bands (ev): -4.1209 -4.1209 -3.8741 -3.8741 -2.1917 -2.1917 -2.0797 -2.0797 -1.0407 -1.0407 -0.8725 -0.8725 0.5212 0.5212 0.6042 0.6042 4.0645 4.0645 4.2929 4.2929 4.7989 4.7989 5.0950 5.0950 5.4781 5.4781 5.8123 5.8123 6.0062 6.0062 6.6160 6.6160 6.6535 6.6535 6.8905 6.8905 7.1453 7.1453 7.3768 7.3768 7.5123 7.5123 7.7611 7.7611 7.8071 7.8071 7.9554 7.9554 8.6508 8.6508 8.8602 8.8602 9.2276 9.2276 9.3346 9.3346 10.2597 10.2597 10.4213 10.4213 10.6151 10.6151 10.7378 10.7378 11.0484 11.0484 11.1903 11.1903 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 = 0.1429-0.2712 0.0000 ( 9110 PWs) bands (ev): -3.9175 -3.9175 -3.9174 -3.9174 -2.3486 -2.3486 -2.3443 -2.3443 -0.9261 -0.9261 -0.9211 -0.9211 0.6996 0.6996 0.7007 0.7007 4.2034 4.2034 4.2183 4.2183 5.0777 5.0777 5.0803 5.0803 5.5055 5.5055 5.5171 5.5171 6.0275 6.0275 6.0620 6.0620 6.8404 6.8404 6.8631 6.8631 7.0017 7.0017 7.0357 7.0357 7.6748 7.6748 7.6909 7.6909 8.3507 8.3507 8.3750 8.3750 8.7077 8.7077 8.7462 8.7462 8.9377 8.9377 8.9424 8.9424 10.6743 10.6743 10.6944 10.6944 11.0489 11.0489 11.0936 11.0936 11.1881 11.1881 11.1957 11.1958 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 = 0.1429-0.2712 0.1362 ( 9092 PWs) bands (ev): -3.8895 -3.8895 -3.8895 -3.8895 -2.4518 -2.4518 -2.4499 -2.4499 -0.8074 -0.8074 -0.8052 -0.8052 0.6797 0.6797 0.6803 0.6803 4.1369 4.1369 4.1435 4.1435 4.9740 4.9740 4.9745 4.9745 5.5482 5.5482 5.5517 5.5517 6.2292 6.2292 6.2559 6.2559 6.8648 6.8648 6.8712 6.8712 7.1462 7.1462 7.1854 7.1854 7.5776 7.5776 7.5968 7.5968 8.3281 8.3281 8.3776 8.3776 8.4650 8.4650 8.5139 8.5139 8.8782 8.8782 8.8796 8.8796 10.7473 10.7473 10.7595 10.7595 11.0590 11.0590 11.0754 11.0754 11.2176 11.2176 11.2200 11.2200 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 ( 9136 PWs) bands (ev): -3.7475 -3.7475 -3.1959 -3.1959 -1.4475 -1.4475 -1.3076 -1.3076 -1.0980 -1.0980 -0.9077 -0.9077 -0.2628 -0.2628 -0.0748 -0.0748 3.3997 3.3997 4.0962 4.0962 4.3597 4.3597 5.0609 5.0609 5.1622 5.1622 5.4681 5.4681 5.4866 5.4866 6.2809 6.2809 6.3815 6.3815 6.4452 6.4452 6.5456 6.5456 6.9972 6.9972 7.1560 7.1560 7.1884 7.1884 7.7424 7.7424 7.9071 7.9071 8.0776 8.0776 8.8644 8.8644 9.2256 9.2256 9.6063 9.6063 9.8379 9.8379 10.3284 10.3284 10.8007 10.8007 11.0560 11.0560 11.2150 11.2150 11.5082 11.5084 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 0.0087 0.0087 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 0.1362 ( 9147 PWs) bands (ev): -3.6303 -3.6303 -3.3590 -3.3590 -1.3659 -1.3659 -1.2911 -1.2911 -1.0813 -1.0813 -1.0026 -1.0026 -0.2128 -0.2128 -0.1123 -0.1123 3.6427 3.6427 4.0598 4.0598 4.5455 4.5455 4.7606 4.7606 5.0633 5.0633 5.2162 5.2162 5.8704 5.8704 5.9373 5.9373 6.2082 6.2082 6.4883 6.4883 6.8999 6.8999 6.9735 6.9735 7.1569 7.1569 7.4569 7.4569 7.8040 7.8040 7.8760 7.8760 8.0625 8.0625 8.1744 8.1744 9.3224 9.3224 9.5447 9.5447 9.8593 9.8593 10.5179 10.5179 10.7098 10.7098 11.1550 11.1550 11.4292 11.4292 11.6113 11.6140 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1356-0.0000 ( 9137 PWs) bands (ev): -3.6251 -3.6251 -3.1942 -3.1942 -1.7601 -1.7601 -1.6360 -1.6360 -0.8634 -0.8634 -0.7459 -0.7459 -0.1534 -0.1534 -0.0758 -0.0758 3.6220 3.6220 3.9832 3.9832 4.5663 4.5663 4.6214 4.6214 5.1529 5.1529 5.3292 5.3292 6.0116 6.0116 6.1106 6.1106 6.2581 6.2581 6.5811 6.5811 6.6307 6.6307 7.0369 7.0369 7.0527 7.0527 7.4992 7.4992 7.8514 7.8514 7.9371 7.9371 8.1163 8.1163 8.3617 8.3617 8.5804 8.5804 8.9515 8.9515 10.4061 10.4061 10.8127 10.8127 11.1773 11.1773 11.1899 11.1899 11.3271 11.3271 11.5943 11.5943 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 0.1356 0.1362 ( 9125 PWs) bands (ev): -3.5242 -3.5242 -3.3078 -3.3078 -1.7744 -1.7744 -1.6787 -1.6787 -0.8085 -0.8085 -0.7283 -0.7283 -0.1443 -0.1443 -0.0948 -0.0948 3.7987 3.7987 4.2751 4.2751 4.3761 4.3761 4.7204 4.7204 4.8292 4.8292 5.1790 5.1790 5.9597 5.9597 6.0071 6.0071 6.4655 6.4655 6.6601 6.6601 6.6963 6.6963 6.9892 6.9892 7.2031 7.2031 7.5526 7.5526 7.6587 7.6587 7.7473 7.7473 7.9970 7.9970 8.2829 8.2829 8.6603 8.6603 8.7760 8.7760 10.6294 10.6294 10.8354 10.8354 11.0688 11.0688 11.2464 11.2464 11.3649 11.3649 11.6256 11.6257 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 = 0.2857-0.2712-0.0000 ( 9118 PWs) bands (ev): -3.3473 -3.3473 -3.3467 -3.3467 -1.9104 -1.9104 -1.9028 -1.9028 -0.7280 -0.7280 -0.7212 -0.7212 -0.0548 -0.0548 -0.0542 -0.0542 4.0331 4.0331 4.0349 4.0349 4.2689 4.2689 4.2954 4.2954 5.2299 5.2299 5.2431 5.2431 6.3107 6.3107 6.3480 6.3480 6.5581 6.5581 6.5804 6.5804 6.8435 6.8435 6.8499 6.8499 7.0507 7.0507 7.0580 7.0580 7.9557 7.9557 7.9613 7.9613 8.0876 8.0876 8.1440 8.1440 8.3262 8.3262 8.3560 8.3560 10.8895 10.8895 10.9093 10.9093 11.2187 11.2187 11.2231 11.2231 11.4943 11.4943 11.4999 11.4999 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 = 0.2857-0.2712 0.1362 ( 9128 PWs) bands (ev): -3.3235 -3.3235 -3.3232 -3.3232 -1.9900 -1.9900 -1.9866 -1.9866 -0.6525 -0.6525 -0.6497 -0.6497 -0.0700 -0.0700 -0.0695 -0.0695 4.1182 4.1182 4.1282 4.1282 4.3986 4.3986 4.3988 4.3988 5.0986 5.0986 5.1031 5.1031 6.1433 6.1433 6.1492 6.1492 6.4713 6.4713 6.4881 6.4881 7.0289 7.0289 7.0391 7.0391 7.1337 7.1337 7.1604 7.1604 7.7067 7.7067 7.7452 7.7452 8.1028 8.1028 8.1244 8.1244 8.2512 8.2512 8.2915 8.2915 11.0400 11.0400 11.0534 11.0534 11.4393 11.4393 11.4417 11.4418 11.7344 11.7345 11.7618 11.7619 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 ( 9114 PWs) bands (ev): -2.7602 -2.7602 -2.3341 -2.3341 -1.5314 -1.5314 -1.3808 -1.3808 -0.9211 -0.9211 -0.8709 -0.8709 -0.7346 -0.7346 -0.7106 -0.7106 3.2147 3.2147 3.7530 3.7530 3.8839 3.8839 4.0354 4.0354 4.7628 4.7628 5.4546 5.4546 5.7331 5.7331 5.7474 5.7474 6.4450 6.4450 6.5988 6.5988 6.8700 6.8700 7.1479 7.1479 7.3520 7.3520 7.3850 7.3850 7.4242 7.4242 7.5195 7.5195 7.8261 7.8261 8.1076 8.1076 8.4712 8.4712 8.6368 8.6368 10.1532 10.1532 10.5970 10.5970 10.9380 10.9380 11.4881 11.4881 11.9144 11.9147 12.0053 12.0060 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 0.1362 ( 9151 PWs) bands (ev): -2.6660 -2.6660 -2.4548 -2.4548 -1.4799 -1.4799 -1.4022 -1.4022 -0.8978 -0.8978 -0.8314 -0.8314 -0.7976 -0.7976 -0.7646 -0.7646 3.4629 3.4629 3.8681 3.8681 3.8830 3.8830 3.9381 3.9381 5.0129 5.0129 5.5572 5.5572 5.6062 5.6062 5.9139 5.9139 6.3316 6.3316 6.3973 6.3973 6.6851 6.6851 6.8089 6.8089 6.8415 6.8415 6.9815 6.9815 7.4153 7.4153 7.4636 7.4636 7.9889 7.9889 8.2592 8.2592 8.7806 8.7806 8.9977 8.9977 10.4196 10.4196 10.7991 10.7991 10.8330 10.8330 11.1447 11.1447 11.5598 11.5598 11.8275 11.8275 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 0.1356-0.0000 ( 9136 PWs) bands (ev): -2.6633 -2.6633 -2.3349 -2.3349 -1.5017 -1.5017 -1.4416 -1.4416 -1.0040 -1.0040 -0.9684 -0.9684 -0.7160 -0.7160 -0.7077 -0.7077 3.4990 3.4990 3.5623 3.5623 3.9040 3.9040 4.0447 4.0447 5.1534 5.1534 5.3563 5.3563 5.6367 5.6367 6.0506 6.0506 6.2634 6.2634 6.5244 6.5244 6.7099 6.7099 6.8718 6.8718 7.2184 7.2184 7.3966 7.3966 7.4352 7.4352 7.5941 7.5941 7.9019 7.9019 8.0197 8.0197 8.2570 8.2570 8.4502 8.4502 10.7341 10.7341 10.9604 10.9604 11.0806 11.0806 11.4116 11.4116 11.7090 11.7090 11.7489 11.7490 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 0.1356 0.1362 ( 9135 PWs) bands (ev): -2.5833 -2.5833 -2.4176 -2.4176 -1.4735 -1.4735 -1.4473 -1.4473 -1.0150 -1.0150 -0.9937 -0.9937 -0.7374 -0.7374 -0.7269 -0.7269 3.6601 3.6601 3.8013 3.8013 3.9942 3.9942 4.0596 4.0596 5.1183 5.1183 5.4497 5.4497 5.5265 5.5265 5.9148 5.9148 6.1286 6.1286 6.3853 6.3853 6.6509 6.6509 6.7097 6.7097 7.0501 7.0501 7.0939 7.0939 7.4932 7.4932 7.6488 7.6488 7.7583 7.7583 8.0453 8.0453 8.3698 8.3698 8.5143 8.5143 10.9733 10.9733 11.0824 11.0824 11.2360 11.2360 11.2784 11.2784 11.5786 11.5786 11.8488 11.8488 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 = 0.4286-0.2712-0.0000 ( 9142 PWs) bands (ev): -2.4514 -2.4514 -2.4492 -2.4492 -1.4996 -1.4996 -1.4865 -1.4865 -1.0537 -1.0537 -1.0445 -1.0445 -0.7230 -0.7230 -0.7199 -0.7199 3.6012 3.6012 3.6036 3.6036 4.0129 4.0129 4.0277 4.0277 5.2801 5.2801 5.2911 5.2911 5.9528 5.9528 5.9677 5.9677 6.3126 6.3126 6.3718 6.3718 6.6577 6.6577 6.6823 6.6823 7.1463 7.1463 7.1637 7.1637 7.5691 7.5691 7.5903 7.5903 7.9507 7.9507 8.0035 8.0035 8.0876 8.0876 8.1169 8.1169 11.0262 11.0262 11.0397 11.0397 11.1681 11.1681 11.1719 11.1719 11.7878 11.7878 11.8355 11.8355 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 = 0.4286-0.2712 0.1362 ( 9140 PWs) bands (ev): -2.4321 -2.4321 -2.4310 -2.4310 -1.5114 -1.5114 -1.5050 -1.5050 -1.0681 -1.0681 -1.0637 -1.0637 -0.7412 -0.7412 -0.7395 -0.7395 3.8058 3.8058 3.8092 3.8092 4.1693 4.1693 4.1746 4.1746 5.0933 5.0933 5.1002 5.1002 5.8997 5.8997 5.9043 5.9043 6.2266 6.2266 6.2624 6.2624 6.4638 6.4638 6.4646 6.4646 7.2736 7.2736 7.2929 7.2929 7.6335 7.6335 7.6531 7.6531 7.7296 7.7296 7.7617 7.7617 8.0227 8.0227 8.0261 8.0261 11.3024 11.3025 11.3027 11.3027 11.4643 11.4643 11.4790 11.4790 11.8634 11.8635 11.8688 11.8688 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 9.7735 ev ! total energy = -203.56058225 Ry Harris-Foulkes estimate = -203.56058226 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 59.52597737 Ry hartree contribution = 4.83166265 Ry xc contribution = -118.68210079 Ry ewald contribution = -149.23592355 Ry smearing contrib. (-TS) = -0.00019794 Ry convergence has been achieved in 10 iterations Writing output data file ZrAs2.save init_run : 2.90s CPU 3.01s WALL ( 1 calls) electrons : 65.77s CPU 66.76s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.78s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 59.11s CPU 59.94s WALL ( 11 calls) sum_band : 6.48s CPU 6.57s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.02s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.10s CPU 0.11s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.21s WALL ( 552 calls) cegterg : 56.51s CPU 57.15s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.20s WALL ( 264 calls) addusdens : 0.06s CPU 0.06s WALL ( 11 calls) Called by *egterg: h_psi : 36.46s CPU 36.98s WALL ( 1368 calls) s_psi : 1.80s CPU 1.85s WALL ( 1368 calls) g_psi : 0.11s CPU 0.11s WALL ( 1080 calls) cdiaghg : 12.79s CPU 12.85s WALL ( 1320 calls) cegterg:over : 2.74s CPU 2.76s WALL ( 1080 calls) cegterg:upda : 2.50s CPU 2.54s WALL ( 1080 calls) cegterg:last : 1.02s CPU 0.99s WALL ( 289 calls) cdiaghg:chol : 0.75s CPU 0.76s WALL ( 1320 calls) cdiaghg:inve : 0.50s CPU 0.52s WALL ( 1320 calls) cdiaghg:para : 0.93s CPU 0.89s WALL ( 2640 calls) Called by h_psi: h_psi:vloc : 31.65s CPU 32.14s WALL ( 1368 calls) h_psi:vnl : 4.69s CPU 4.70s WALL ( 1368 calls) add_vuspsi : 1.97s CPU 2.11s WALL ( 1368 calls) General routines calbec : 3.50s CPU 3.37s WALL ( 1632 calls) fft : 0.09s CPU 0.08s WALL ( 211 calls) fftw : 34.48s CPU 35.20s WALL ( 260548 calls) Parallel routines fft_scatter : 13.48s CPU 13.95s WALL ( 260759 calls) PWSCF : 1m11.50s CPU 1m14.03s WALL This run was terminated on: 19:34:22 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=