Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:48 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 29 18 5 823 398 65 Max 30 19 6 826 408 68 Sum 1069 649 199 29683 14445 2377 bravais-lattice index = 14 lattice parameter (alat) = 6.8881 a.u. unit-cell volume = 301.3463 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 6.888051 celldm(2)= 1.000000 celldm(3)= 1.064746 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 1.064746 ) 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 0.939191 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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) Ta 13.00 180.94790 Ta( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1565318), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3130636), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4695955), wk = 0.0034014 k( 5) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1649572 0.1565318), wk = 0.0408163 k( 7) = ( 0.0000000 0.1649572 0.3130636), wk = 0.0408163 k( 8) = ( 0.0000000 0.1649572 -0.4695955), wk = 0.0204082 k( 9) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.3299144 0.1565318), wk = 0.0408163 k( 11) = ( 0.0000000 0.3299144 0.3130636), wk = 0.0408163 k( 12) = ( 0.0000000 0.3299144 -0.4695955), wk = 0.0204082 k( 13) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4948717 0.1565318), wk = 0.0408163 k( 15) = ( 0.0000000 0.4948717 0.3130636), wk = 0.0408163 k( 16) = ( 0.0000000 0.4948717 -0.4695955), wk = 0.0204082 k( 17) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2474358 0.1565318), wk = 0.0408163 k( 19) = ( 0.1428571 0.2474358 0.3130636), wk = 0.0408163 k( 20) = ( 0.1428571 0.2474358 -0.4695955), wk = 0.0204082 k( 21) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.4123930 0.1565318), wk = 0.0816327 k( 23) = ( 0.1428571 0.4123930 0.3130636), wk = 0.0816327 k( 24) = ( 0.1428571 0.4123930 -0.4695955), wk = 0.0408163 k( 25) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.5773503 0.1565318), wk = 0.0408163 k( 27) = ( 0.1428571 0.5773503 0.3130636), wk = 0.0408163 k( 28) = ( 0.1428571 0.5773503 -0.4695955), wk = 0.0204082 k( 29) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.4948717 0.1565318), wk = 0.0408163 k( 31) = ( 0.2857143 0.4948717 0.3130636), wk = 0.0408163 k( 32) = ( 0.2857143 0.4948717 -0.4695955), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0408163 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0408163 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0408163 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0408163 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0816327 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0408163 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0408163 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 Dense grid: 29683 G-vectors FFT dimensions: ( 40, 40, 45) Smooth grid: 14445 G-vectors FFT dimensions: ( 32, 32, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 96, 36) NL pseudopotentials 0.06 Mb ( 48, 78) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 825) G-vector shells 0.00 Mb ( 389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 96, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 78, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 27.99700, renormalised to 28.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 5.7 secs total energy = -202.84940559 Ry Harris-Foulkes estimate = -203.48777879 Ry estimated scf accuracy < 0.84522620 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 4.6 total cpu time spent up to now is 8.6 secs total energy = -202.89072001 Ry Harris-Foulkes estimate = -203.74237461 Ry estimated scf accuracy < 2.06702896 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.2 total cpu time spent up to now is 10.6 secs total energy = -203.25443373 Ry Harris-Foulkes estimate = -203.28220141 Ry estimated scf accuracy < 0.06249709 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 4.3 total cpu time spent up to now is 13.1 secs total energy = -203.28563868 Ry Harris-Foulkes estimate = -203.29147227 Ry estimated scf accuracy < 0.01571363 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.6 secs total energy = -203.28602961 Ry Harris-Foulkes estimate = -203.28719564 Ry estimated scf accuracy < 0.00246174 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-06, avg # of iterations = 6.1 total cpu time spent up to now is 17.8 secs total energy = -203.28750728 Ry Harris-Foulkes estimate = -203.28782474 Ry estimated scf accuracy < 0.00090912 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 2.0 total cpu time spent up to now is 19.4 secs total energy = -203.28750610 Ry Harris-Foulkes estimate = -203.28756880 Ry estimated scf accuracy < 0.00024119 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 4.1 total cpu time spent up to now is 21.5 secs total energy = -203.28758945 Ry Harris-Foulkes estimate = -203.28759062 Ry estimated scf accuracy < 0.00000302 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.9 total cpu time spent up to now is 24.0 secs total energy = -203.28758979 Ry Harris-Foulkes estimate = -203.28759172 Ry estimated scf accuracy < 0.00000358 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.8 total cpu time spent up to now is 26.2 secs total energy = -203.28759069 Ry Harris-Foulkes estimate = -203.28759099 Ry estimated scf accuracy < 0.00000065 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.6 total cpu time spent up to now is 28.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1823 PWs) bands (ev): -51.3844 -51.3844 -24.4456 -24.4456 -16.1694 -16.1694 -15.6823 -15.6823 -6.7773 -6.7773 0.5591 0.5591 7.6187 7.6187 7.7397 7.7397 9.8070 9.8070 10.6555 10.6555 10.7334 10.7334 13.2585 13.2585 14.8571 14.8571 15.1997 15.1997 15.3662 15.3662 18.2736 18.2736 19.6582 19.6582 19.8282 19.8282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1565 ( 1799 PWs) bands (ev): -51.3836 -51.3836 -24.4547 -24.4547 -16.2463 -16.2463 -15.6807 -15.6807 -6.4105 -6.4105 0.6062 0.6062 7.4623 7.4623 7.5606 7.5683 8.8461 8.8461 10.5129 10.5211 10.5915 10.5915 12.6784 12.6784 15.3319 15.3319 15.7251 15.7251 15.9326 15.9336 18.8816 18.8816 19.6213 19.6213 19.7863 19.8210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3131 ( 1798 PWs) bands (ev): -51.3822 -51.3822 -24.4731 -24.4731 -16.3906 -16.3906 -15.6775 -15.6775 -5.6083 -5.6083 0.6916 0.6916 7.0423 7.0423 7.2291 7.2291 7.2512 7.2580 10.2522 10.2596 10.3346 10.3346 11.8606 11.8606 16.6041 16.6041 16.9410 16.9410 17.2369 17.2555 19.4858 19.4858 19.5503 19.5503 19.6992 19.7557 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 0.9471 0.9471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4696 ( 1816 PWs) bands (ev): -51.3815 -51.3815 -24.4823 -24.4823 -16.4586 -16.4586 -15.6759 -15.6759 -5.1579 -5.1579 0.7252 0.7252 6.2358 6.2358 7.0722 7.0722 7.1156 7.1156 10.1323 10.1323 10.2140 10.2140 11.5309 11.5309 17.7638 17.7638 18.1325 18.1325 18.1779 18.1779 18.7066 18.7066 19.2705 19.2705 19.5177 19.5177 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 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 0.1650-0.0000 ( 1809 PWs) bands (ev): -51.3834 -51.3834 -24.4518 -24.4518 -16.1806 -16.1806 -15.7115 -15.7115 -6.7060 -6.7060 0.7263 0.7263 7.7316 7.7316 7.9150 7.9150 9.7311 9.7311 10.2716 10.2716 10.9504 10.9504 12.8417 12.8417 14.9559 14.9559 15.4723 15.4723 15.6754 15.6754 18.8865 18.8865 20.2172 20.2172 20.4844 20.4845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1565 ( 1808 PWs) bands (ev): -51.3827 -51.3827 -24.4609 -24.4600 -16.2560 -16.2533 -15.7096 -15.7093 -6.3426 -6.3422 0.7649 0.7675 7.5127 7.5196 7.7312 7.7372 8.7857 8.8003 10.2140 10.2271 10.8134 10.8179 12.6070 12.6167 15.4892 15.5025 15.6033 15.6661 16.3074 16.3382 19.0007 19.0621 19.9423 19.9881 20.2241 20.2884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3131 ( 1798 PWs) bands (ev): -51.3815 -51.3815 -24.4781 -24.4772 -16.3951 -16.3926 -15.7057 -15.7054 -5.5457 -5.5456 0.8365 0.8402 6.9735 6.9814 7.1624 7.1702 7.4342 7.4366 10.1797 10.1839 10.5737 10.5795 12.1664 12.1668 16.3715 16.3941 16.8105 16.8625 17.6641 17.6656 18.8695 18.9855 19.5829 19.6653 20.4578 20.4829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4696 ( 1798 PWs) bands (ev): -51.3808 -51.3808 -24.4863 -24.4863 -16.4595 -16.4595 -15.7036 -15.7036 -5.0975 -5.0975 0.8663 0.8663 6.1849 6.1849 6.9337 6.9337 7.2934 7.2934 10.1861 10.1861 10.4688 10.4688 11.9384 11.9384 17.1656 17.1656 17.7610 17.7610 18.1845 18.1845 19.1823 19.1823 19.3571 19.3571 20.0076 20.0077 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 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 0.3299-0.0000 ( 1793 PWs) bands (ev): -51.3810 -51.3810 -24.4658 -24.4658 -16.2076 -16.2076 -15.7733 -15.7733 -6.5503 -6.5503 1.1027 1.1027 7.9824 7.9824 8.4326 8.4326 9.5468 9.5468 9.8626 9.8626 11.5972 11.5972 11.9975 11.9975 14.4084 14.4084 16.3700 16.3700 16.4854 16.4854 18.6083 18.6083 20.1520 20.1520 20.2971 20.2971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1565 ( 1793 PWs) bands (ev): -51.3806 -51.3806 -24.4747 -24.4717 -16.2795 -16.2702 -15.7720 -15.7703 -6.1944 -6.1923 1.1228 1.1330 7.6110 7.6353 8.2293 8.2364 8.6843 8.6921 9.9105 9.9127 11.4749 11.4828 12.1718 12.1924 14.9897 15.0213 16.2317 16.2734 16.8522 16.9480 18.6405 18.6996 19.8016 19.9675 19.9997 20.1563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3131 ( 1796 PWs) bands (ev): -51.3798 -51.3798 -24.4896 -24.4867 -16.4067 -16.3979 -15.7673 -15.7659 -5.4087 -5.4078 1.1671 1.1813 6.8432 6.8719 7.0923 7.1035 7.9227 7.9241 10.1562 10.1663 11.2880 11.2946 12.4027 12.4126 16.2453 16.2535 16.5141 16.5851 17.3790 17.4102 18.9174 18.9524 19.2644 19.4341 19.7828 19.8553 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 0.9999 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4696 ( 1796 PWs) bands (ev): -51.3794 -51.3794 -24.4956 -24.4956 -16.4627 -16.4627 -15.7642 -15.7642 -4.9648 -4.9648 1.1921 1.1921 6.0613 6.0613 6.7926 6.7926 7.7758 7.7758 10.3123 10.3123 11.2112 11.2112 12.4395 12.4395 16.7017 16.7017 17.1375 17.1375 17.6300 17.6300 18.9096 18.9096 19.2194 19.2194 19.6911 19.6911 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 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1808 PWs) bands (ev): -51.3792 -51.3792 -24.4770 -24.4770 -16.2313 -16.2313 -15.8191 -15.8191 -6.4303 -6.4303 1.4035 1.4035 8.1823 8.1823 8.9026 8.9026 9.4399 9.4399 10.0147 10.0147 11.4555 11.4555 12.2538 12.2538 14.0532 14.0532 15.4832 15.4832 17.3511 17.3511 17.8879 17.8879 19.3249 19.3249 19.9449 19.9449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1565 ( 1808 PWs) bands (ev): -51.3790 -51.3789 -24.4859 -24.4812 -16.3005 -16.2851 -15.8192 -15.8158 -6.0806 -6.0764 1.4102 1.4292 7.7048 7.7576 8.5322 8.5330 8.7636 8.7656 10.0989 10.1389 11.7416 11.7605 12.1469 12.1651 14.6181 14.6860 15.5711 15.6261 17.1871 17.2306 18.0812 18.1531 19.1008 19.2836 19.7710 19.7733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3131 ( 1797 PWs) bands (ev): -51.3785 -51.3785 -24.4989 -24.4943 -16.4175 -16.4031 -15.8147 -15.8119 -5.3032 -5.3007 1.4378 1.4637 6.7455 6.8029 7.1382 7.1529 8.3658 8.3660 10.3719 10.3871 12.0418 12.0426 12.2386 12.2453 15.7251 15.7903 16.0396 16.0790 17.1111 17.2182 18.4080 18.4369 18.7096 18.9204 19.5110 19.5655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.4696 ( 1800 PWs) bands (ev): -51.3783 -51.3783 -24.5031 -24.5031 -16.4664 -16.4664 -15.8109 -15.8109 -4.8621 -4.8621 1.4642 1.4642 5.9451 5.9451 6.8605 6.8605 8.2104 8.2104 10.5114 10.5114 12.0118 12.0118 12.3942 12.3942 16.3202 16.3202 16.5237 16.5237 17.1142 17.1142 18.4961 18.4961 18.8487 18.8487 18.9306 18.9306 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1802 PWs) bands (ev): -51.3817 -51.3816 -24.4627 -24.4611 -16.2015 -16.1972 -15.7641 -15.7504 -6.5977 -6.5876 0.9699 1.0285 7.8837 7.9102 8.2883 8.2978 9.6066 9.6145 9.9105 9.9109 11.3643 11.4538 12.0956 12.1243 14.9527 15.0758 15.6367 15.7068 16.3700 16.4017 18.9976 19.0507 19.8017 19.8754 20.5918 20.6637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1565 ( 1785 PWs) bands (ev): -51.3812 -51.3811 -24.4712 -24.4682 -16.2721 -16.2651 -15.7631 -15.7468 -6.2386 -6.2293 0.9988 1.0585 7.5899 7.5976 8.0639 8.1030 8.7074 8.7311 9.9168 9.9500 11.2252 11.3486 12.2630 12.2970 15.3247 15.4195 15.8557 15.9628 16.7868 16.7978 19.0401 19.1211 19.5591 19.6336 20.1854 20.2586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3131 ( 1799 PWs) bands (ev): -51.3803 -51.3803 -24.4872 -24.4833 -16.4033 -16.3957 -15.7610 -15.7396 -5.4493 -5.4420 1.0521 1.1127 6.8880 6.8907 7.1125 7.1225 7.7446 7.7846 10.0836 10.1592 11.0040 11.1775 12.3754 12.3923 16.1437 16.2597 16.6200 16.8531 17.5254 17.5492 18.9032 19.0304 19.5883 19.6629 19.7315 19.7797 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 0.8470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.4696 ( 1800 PWs) bands (ev): -51.3798 -51.3798 -24.4950 -24.4911 -16.4644 -16.4585 -15.7599 -15.7360 -5.0040 -4.9978 1.0735 1.1328 6.0958 6.0962 6.8198 6.8292 7.5969 7.6383 10.1874 10.2861 10.9123 11.1114 12.3439 12.3536 16.6889 16.7755 17.2981 17.5197 17.6292 17.7260 18.9672 19.0904 19.6144 19.6463 19.7431 19.8556 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 0.0340 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 1802 PWs) bands (ev): -51.3796 -51.3795 -24.4763 -24.4727 -16.2277 -16.2184 -15.8273 -15.7973 -6.4674 -6.4443 1.2720 1.4112 8.0786 8.1583 8.8301 8.8442 9.4827 9.5352 9.9466 9.9478 11.2826 11.3182 11.9717 12.1460 14.8038 14.8980 15.5515 15.6761 16.7566 16.7727 17.4429 17.5161 19.7803 19.8977 20.1297 20.3192 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1565 ( 1801 PWs) bands (ev): -51.3793 -51.3793 -24.4842 -24.4782 -16.2934 -16.2796 -15.8279 -15.7920 -6.1135 -6.0921 1.2917 1.4322 7.7250 7.7787 8.4366 8.5440 8.6427 8.7186 10.0192 10.0466 11.6701 11.6934 11.8836 12.0920 15.2272 15.2881 15.6949 15.8308 16.7019 16.8058 17.6984 17.7547 19.7584 19.8513 19.9507 19.9890 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 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3131 ( 1803 PWs) bands (ev): -51.3788 -51.3788 -24.4988 -24.4906 -16.4146 -16.3995 -15.8284 -15.7812 -5.3327 -5.3156 1.3308 1.4714 6.7853 6.8124 7.1810 7.1974 8.1523 8.2066 10.2456 10.2903 11.7181 12.0120 12.2119 12.2403 15.9833 16.0568 16.1792 16.2707 16.8281 16.9456 18.2581 18.2893 19.3694 19.5022 19.8439 19.9178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4696 ( 1802 PWs) bands (ev): -51.3786 -51.3786 -24.5059 -24.4970 -16.4709 -16.4578 -15.8285 -15.7758 -4.8905 -4.8761 1.3497 1.4868 5.9613 5.9636 6.9094 6.9211 7.9932 8.0475 10.3425 10.4079 11.6919 12.0191 12.3683 12.3837 16.2365 16.2677 16.6962 16.8548 16.8652 17.0032 18.7319 18.7834 19.2759 19.3186 19.3926 19.4740 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 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 1798 PWs) bands (ev): -51.3787 -51.3786 -24.4823 -24.4778 -16.2395 -16.2281 -15.8545 -15.8175 -6.4111 -6.3821 1.4052 1.5831 8.1371 8.2536 9.1043 9.1047 9.4539 9.5143 10.2551 10.2750 10.9789 11.0090 12.1630 12.4115 14.6832 14.7643 14.8202 15.0253 16.6300 16.6799 18.0193 18.0374 19.0790 19.1118 19.5830 19.6997 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 0.7272 0.0637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1565 ( 1792 PWs) bands (ev): -51.3785 -51.3784 -24.4899 -24.4827 -16.3033 -16.2859 -15.8559 -15.8117 -6.0594 -6.0324 1.4227 1.6020 7.7898 7.8804 8.5112 8.5219 8.8001 8.8421 10.3231 10.3686 11.4212 11.4601 12.0960 12.3995 14.9133 15.0488 15.1843 15.2678 16.6065 16.6451 18.0983 18.2436 19.1010 19.1457 19.6235 19.6915 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 0.9375 0.4675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3131 ( 1798 PWs) bands (ev): -51.3782 -51.3781 -24.5040 -24.4938 -16.4199 -16.4011 -15.8578 -15.7995 -5.2821 -5.2606 1.4598 1.6383 6.7211 6.7669 7.2848 7.3148 8.3250 8.3806 10.4496 10.4769 12.0011 12.0388 12.0882 12.4553 15.3753 15.5870 15.9063 16.0202 16.7676 16.8760 18.2112 18.3057 19.0388 19.1442 19.5124 19.5630 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.4696 ( 1806 PWs) bands (ev): -51.3780 -51.3780 -24.5107 -24.4997 -16.4739 -16.4577 -15.8585 -15.7932 -4.8412 -4.8231 1.4804 1.6541 5.8898 5.8926 7.0387 7.0646 8.1581 8.2122 10.4763 10.5145 12.1057 12.1926 12.2035 12.5115 15.8723 16.1111 16.4228 16.4337 16.6076 16.7282 18.3813 18.4436 18.9741 19.0118 19.3060 19.3133 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 0.9325 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 1804 PWs) bands (ev): -51.3785 -51.3784 -24.4847 -24.4781 -16.2407 -16.2234 -15.8739 -15.8197 -6.4019 -6.3600 1.4098 1.6690 8.1091 8.2641 9.2223 9.2436 9.5219 9.6057 10.5129 10.5605 10.6485 10.6631 11.8678 12.1975 14.5592 14.7984 15.6380 15.8180 16.2520 16.3150 17.1819 17.2377 18.8513 18.8813 19.5089 19.6334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1565 ( 1800 PWs) bands (ev): -51.3783 -51.3782 -24.4921 -24.4830 -16.3028 -16.2835 -15.8758 -15.8115 -6.0500 -6.0113 1.4310 1.6913 7.8842 8.0091 8.4856 8.5661 8.7127 8.7964 10.5510 10.5791 11.2278 11.2685 11.8869 12.2982 14.6286 14.8458 15.9813 16.0074 16.2040 16.3038 17.5607 17.6049 18.9302 19.0206 19.6084 19.7355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3131 ( 1798 PWs) bands (ev): -51.3780 -51.3780 -24.5068 -24.4931 -16.4204 -16.3979 -15.8795 -15.7951 -5.2722 -5.2411 1.4771 1.7363 6.7117 6.7310 7.4990 7.5433 8.1411 8.2200 10.4985 10.5089 11.8514 11.8875 12.0536 12.5614 15.0881 15.3228 16.1005 16.1414 16.6865 16.7625 17.9923 18.0029 19.1934 19.2413 19.7234 19.8455 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 0.0401 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.4696 ( 1804 PWs) bands (ev): -51.3779 -51.3779 -24.5141 -24.4982 -16.4762 -16.4525 -15.8812 -15.7868 -4.8308 -4.8044 1.5034 1.7582 5.8526 5.8545 7.2968 7.3320 7.9476 8.0274 10.4385 10.4516 12.0180 12.0444 12.1714 12.7021 15.6549 15.9496 16.3973 16.4095 16.4225 16.6079 18.0494 18.1517 19.4027 19.4148 19.7053 19.8385 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 0.9310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6433 ev ! total energy = -203.28759082 Ry Harris-Foulkes estimate = -203.28759083 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.47001049 Ry hartree contribution = 37.57933966 Ry xc contribution = -61.24772705 Ry ewald contribution = -142.14908175 Ry smearing contrib. (-TS) = -0.00011119 Ry convergence has been achieved in 11 iterations Writing output data file ZrTaNO.save init_run : 1.88s CPU 1.03s WALL ( 1 calls) electrons : 45.29s CPU 24.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 0.68s WALL ( 1 calls) potinit : 0.11s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 39.03s CPU 20.66s WALL ( 11 calls) sum_band : 5.22s CPU 2.83s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.03s WALL ( 12 calls) newd : 0.92s CPU 0.52s WALL ( 12 calls) mix_rho : 0.06s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 736 calls) cegterg : 38.33s CPU 20.32s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.33s CPU 0.70s WALL ( 352 calls) addusdens : 0.34s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 17.90s CPU 9.74s WALL ( 1654 calls) s_psi : 0.67s CPU 0.42s WALL ( 1654 calls) g_psi : 0.02s CPU 0.01s WALL ( 1270 calls) cdiaghg : 18.18s CPU 9.33s WALL ( 1622 calls) cegterg:over : 0.98s CPU 0.49s WALL ( 1270 calls) cegterg:upda : 0.62s CPU 0.34s WALL ( 1270 calls) cegterg:last : 0.29s CPU 0.14s WALL ( 352 calls) cdiaghg:chol : 0.86s CPU 0.45s WALL ( 1622 calls) cdiaghg:inve : 0.42s CPU 0.20s WALL ( 1622 calls) cdiaghg:para : 1.04s CPU 0.52s WALL ( 3244 calls) Called by h_psi: h_psi:vloc : 15.58s CPU 8.54s WALL ( 1654 calls) h_psi:vnl : 2.29s CPU 1.19s WALL ( 1654 calls) add_vuspsi : 1.28s CPU 0.66s WALL ( 1654 calls) General routines calbec : 1.32s CPU 0.70s WALL ( 2006 calls) fft : 0.18s CPU 0.10s WALL ( 356 calls) ffts : 0.03s CPU 0.01s WALL ( 92 calls) fftw : 17.38s CPU 9.49s WALL ( 167632 calls) interpolate : 0.08s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 10.89s CPU 5.94s WALL ( 168080 calls) PWSCF : 49.85s CPU 30.30s WALL This run was terminated on: 4:25:18 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=