Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:33:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 20 5 2889 886 130 Max 46 21 7 2896 927 142 Sum 3243 1497 425 208257 65341 9879 bravais-lattice index = 14 lattice parameter (alat) = 7.5120 a.u. unit-cell volume = 1369.0100 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 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)= 7.512039 celldm(2)= 1.674909 celldm(3)= 1.928155 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 1.674909 0.000000 ) a(3) = ( 0.000000 0.000000 1.928155 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.597047 -0.000000 ) b(3) = ( 0.000000 0.000000 0.518631 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 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. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.8374547 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9640773 ) 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 ) ( 0.8374547 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9640773 ) 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 ) ( 0.8374547 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9640773 ) 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 ) ( 0.8374547 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9640773 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1728769), wk = 0.0370370 k( 3) = ( 0.0000000 0.1990157 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1990157 0.1728769), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1728769), wk = 0.0740741 k( 7) = ( 0.1666667 0.1990157 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1990157 0.1728769), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1728769), wk = 0.0740741 k( 11) = ( 0.3333333 0.1990157 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1990157 0.1728769), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1728769), wk = 0.0370370 k( 15) = ( -0.5000000 0.1990157 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1990157 0.1728769), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 208257 G-vectors FFT dimensions: ( 50, 90, 96) Smooth grid: 65341 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 234, 86) NL pseudopotentials 0.46 Mb ( 117, 256) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2893) G-vector shells 0.01 Mb ( 1469) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 234, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.67 Mb ( 256, 2, 86) Arrays for rho mixing 1.10 Mb ( 9000, 8) Initial potential from superposition of free atoms starting charge 71.98784, renormalised to 72.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 43.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs total energy = -346.83069636 Ry Harris-Foulkes estimate = -348.12121214 Ry estimated scf accuracy < 1.61967064 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 4.1 total cpu time spent up to now is 20.6 secs total energy = -346.82458048 Ry Harris-Foulkes estimate = -349.65929353 Ry estimated scf accuracy < 7.88302060 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.9 total cpu time spent up to now is 26.7 secs total energy = -347.79934159 Ry Harris-Foulkes estimate = -347.83795623 Ry estimated scf accuracy < 0.08952450 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 6.1 total cpu time spent up to now is 35.2 secs total energy = -347.86733730 Ry Harris-Foulkes estimate = -347.87842545 Ry estimated scf accuracy < 0.03551993 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 5.7 total cpu time spent up to now is 40.1 secs total energy = -347.86704973 Ry Harris-Foulkes estimate = -347.87041682 Ry estimated scf accuracy < 0.00976286 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 7.9 total cpu time spent up to now is 47.7 secs total energy = -347.86960728 Ry Harris-Foulkes estimate = -347.86975800 Ry estimated scf accuracy < 0.00040076 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-07, avg # of iterations = 7.2 total cpu time spent up to now is 56.6 secs total energy = -347.86980648 Ry Harris-Foulkes estimate = -347.86983062 Ry estimated scf accuracy < 0.00005678 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-08, avg # of iterations = 3.6 total cpu time spent up to now is 62.3 secs total energy = -347.86982424 Ry Harris-Foulkes estimate = -347.86982649 Ry estimated scf accuracy < 0.00000712 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-09, avg # of iterations = 2.9 total cpu time spent up to now is 67.2 secs total energy = -347.86982536 Ry Harris-Foulkes estimate = -347.86982576 Ry estimated scf accuracy < 0.00000082 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 4.2 total cpu time spent up to now is 74.7 secs total energy = -347.86982583 Ry Harris-Foulkes estimate = -347.86982599 Ry estimated scf accuracy < 0.00000048 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.8 secs total energy = -347.86982587 Ry Harris-Foulkes estimate = -347.86982588 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-11, avg # of iterations = 5.0 total cpu time spent up to now is 86.9 secs total energy = -347.86982589 Ry Harris-Foulkes estimate = -347.86982590 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 90.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8189 PWs) bands (ev): 0.7892 0.7892 2.5320 2.5320 2.5682 2.5682 2.6701 2.6701 5.9351 5.9351 6.0319 6.0319 6.6141 6.6141 6.6487 6.6487 6.8336 6.8336 6.8495 6.8495 7.1408 7.1408 7.2144 7.2144 7.5036 7.5036 7.5127 7.5127 7.5569 7.5569 8.0010 8.0010 8.1256 8.1256 8.2438 8.2438 8.5595 8.5595 8.9161 8.9161 9.0482 9.0482 9.1045 9.1045 9.2806 9.2806 9.3327 9.3327 9.8834 9.8834 10.0541 10.0541 10.1589 10.1589 10.3726 10.3726 10.9512 10.9512 11.0641 11.0641 11.3345 11.3345 11.5602 11.5602 11.8117 11.8117 11.8975 11.8975 12.1165 12.1165 12.2815 12.2815 13.0772 13.0772 13.3666 13.3666 13.5100 13.5100 13.7397 13.7397 13.8224 13.8224 14.1326 14.1326 14.2090 14.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1729 ( 8170 PWs) bands (ev): 1.0700 1.0700 1.7934 1.7934 2.7430 2.7430 2.8304 2.8304 6.1115 6.1115 6.3522 6.3522 6.4769 6.4769 6.6237 6.6237 6.7365 6.7365 6.8500 6.8500 7.1637 7.1637 7.3072 7.3072 7.3578 7.3578 7.5041 7.5041 7.7890 7.7890 7.9947 7.9947 8.1353 8.1353 8.2220 8.2220 8.4195 8.4195 8.5881 8.5881 9.1086 9.1086 9.2331 9.2331 9.4324 9.4324 9.6130 9.6130 9.7028 9.7028 9.8882 9.8882 10.1060 10.1060 10.3194 10.3194 10.4139 10.4139 11.0228 11.0228 11.4763 11.4763 11.6550 11.6550 11.7204 11.7204 11.9296 11.9296 12.1797 12.1797 12.4938 12.4938 12.6270 12.6270 13.2523 13.2523 13.3976 13.3976 13.9336 13.9336 14.1111 14.1111 14.1796 14.1796 14.4590 14.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0282 0.0282 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 0.1990-0.0000 ( 8214 PWs) bands (ev): 1.1464 1.1464 2.0032 2.0032 2.6312 2.6312 2.7143 2.7143 5.6868 5.6868 5.7102 5.7102 6.4896 6.4896 6.6652 6.6652 6.7319 6.7319 6.8961 6.8961 7.1830 7.1830 7.2953 7.2953 7.4292 7.4292 7.5485 7.5485 7.7903 7.7903 7.9370 7.9370 8.2856 8.2856 8.3636 8.3636 8.8008 8.8008 8.9324 8.9324 9.1067 9.1067 9.2445 9.2445 9.4712 9.4712 9.6083 9.6083 9.7074 9.7074 9.9769 9.9769 10.1031 10.1031 10.6212 10.6212 10.8274 10.8274 10.9089 10.9089 11.3163 11.3163 11.4823 11.4823 11.6409 11.6409 11.7567 11.7567 12.2653 12.2653 12.6643 12.6643 12.8662 12.8662 13.1656 13.1656 13.2209 13.2209 13.7085 13.7085 13.9324 13.9324 14.6221 14.6221 14.7307 14.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1990 0.1729 ( 8191 PWs) bands (ev): 1.3931 1.3931 1.9323 1.9323 2.3748 2.3748 2.6326 2.6326 5.8308 5.8308 5.9559 5.9559 6.2954 6.2954 6.4758 6.4758 6.8066 6.8066 6.8885 6.8885 7.2393 7.2393 7.3258 7.3258 7.4214 7.4214 7.4873 7.4873 7.9014 7.9014 8.0318 8.0318 8.3465 8.3465 8.4998 8.4998 8.7368 8.7368 8.9003 8.9003 9.0862 9.0862 9.2435 9.2435 9.4061 9.4061 9.5782 9.5782 9.8094 9.8094 9.9833 9.9833 10.1390 10.1390 10.2493 10.2493 10.6788 10.6788 10.9844 10.9844 11.1843 11.1843 11.2408 11.2408 11.9409 11.9409 12.1646 12.1646 12.2940 12.2940 12.4271 12.4271 12.5794 12.5794 12.8047 12.8047 13.7743 13.7743 14.0058 14.0058 14.1692 14.1692 14.2347 14.2347 14.7058 14.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4889 0.4889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 8209 PWs) bands (ev): 1.0577 1.0577 2.6321 2.6321 2.6680 2.6680 2.7059 2.7059 5.7844 5.7844 6.2698 6.2698 6.6200 6.6200 6.7201 6.7201 6.9087 6.9087 7.0367 7.0367 7.1173 7.1173 7.3309 7.3309 7.4392 7.4392 7.6085 7.6085 7.6511 7.6511 8.0186 8.0186 8.0681 8.0681 8.2395 8.2395 8.5866 8.5866 8.6893 8.6893 8.9491 8.9491 9.0845 9.0845 9.2561 9.2561 9.4474 9.4474 9.5706 9.5706 9.8438 9.8438 10.1479 10.1479 10.4845 10.4845 10.7271 10.7271 10.7825 10.7825 10.8742 10.8742 11.5328 11.5328 11.6340 11.6340 11.8404 11.8404 11.8939 11.8939 12.0960 12.0960 13.3021 13.3021 13.3766 13.3766 13.4923 13.4923 13.6683 13.6683 14.0583 14.0583 14.1796 14.1796 14.5091 14.5092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1729 ( 8199 PWs) bands (ev): 1.3203 1.3203 1.9853 1.9853 2.7753 2.7753 2.8750 2.8750 6.0408 6.0408 6.4645 6.4645 6.5534 6.5534 6.6723 6.6723 6.8306 6.8306 6.8987 6.8987 7.2061 7.2061 7.3137 7.3137 7.4296 7.4296 7.6020 7.6020 7.7996 7.7996 7.9683 7.9683 8.0869 8.0869 8.1727 8.1727 8.4416 8.4416 8.5702 8.5702 8.8881 8.8881 9.1769 9.1769 9.2112 9.2112 9.4046 9.4046 9.8707 9.8707 9.9815 9.9815 10.1026 10.1026 10.2475 10.2475 10.4216 10.4216 10.8675 10.8675 11.0535 11.0535 11.3086 11.3086 11.5772 11.5772 11.8078 11.8078 12.0862 12.0862 12.1983 12.1983 12.9614 12.9614 13.0520 13.0520 13.8625 13.8625 13.9142 13.9142 14.1074 14.1074 14.2504 14.2504 14.3826 14.3826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1990-0.0000 ( 8168 PWs) bands (ev): 1.3834 1.3834 2.1435 2.1435 2.7202 2.7202 2.7847 2.7847 5.8077 5.8077 5.9316 5.9316 6.3147 6.3147 6.5761 6.5761 6.8954 6.8954 6.9779 6.9779 7.3119 7.3119 7.4145 7.4145 7.4857 7.4857 7.6116 7.6116 7.7397 7.7397 7.8970 7.8970 8.2294 8.2294 8.3538 8.3538 8.6388 8.6388 8.8060 8.8060 8.9296 8.9296 9.0768 9.0768 9.3438 9.3438 9.4364 9.4364 9.6735 9.6735 9.8791 9.8791 10.1212 10.1212 10.4268 10.4268 10.8042 10.8042 10.9336 10.9336 11.1724 11.1724 11.4037 11.4037 11.6615 11.6615 11.7529 11.7529 12.1608 12.1608 12.2724 12.2724 12.9488 12.9488 13.1114 13.1114 13.4570 13.4570 13.5178 13.5178 14.0598 14.0598 14.6172 14.6172 14.7139 14.7139 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1990 0.1729 ( 8175 PWs) bands (ev): 1.6111 1.6111 2.0929 2.0929 2.4897 2.4897 2.7120 2.7120 5.9559 5.9559 6.0941 6.0941 6.3384 6.3384 6.4629 6.4629 6.8536 6.8536 6.9598 6.9598 7.2824 7.2824 7.3584 7.3584 7.4615 7.4615 7.5346 7.5346 7.8610 7.8610 8.0018 8.0018 8.2251 8.2251 8.4468 8.4468 8.6279 8.6279 8.7806 8.7806 8.9066 8.9066 9.0283 9.0283 9.2584 9.2584 9.4333 9.4333 9.7115 9.7115 9.9140 9.9140 10.0683 10.0683 10.2601 10.2601 10.5687 10.5687 10.8888 10.8888 11.1401 11.1401 11.3321 11.3321 11.8519 11.8519 11.9986 11.9986 12.2485 12.2485 12.4903 12.4903 12.9466 12.9466 13.2309 13.2309 13.4162 13.4162 13.6557 13.6557 14.0822 14.0822 14.2249 14.2249 14.4619 14.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8141 PWs) bands (ev): 1.7696 1.7696 2.7568 2.7568 2.7948 2.7948 2.8367 2.8367 5.7363 5.7363 6.3634 6.3634 6.5393 6.5393 6.6924 6.6924 6.9896 6.9896 7.1536 7.1536 7.3224 7.3224 7.4451 7.4451 7.6180 7.6180 7.7506 7.7506 7.8711 7.8711 7.9490 7.9490 8.1433 8.1433 8.3733 8.3733 8.5544 8.5544 8.7501 8.7501 8.9699 8.9699 9.0762 9.0762 9.1031 9.1031 9.3069 9.3069 9.5206 9.5206 9.7470 9.7470 9.7745 9.7745 9.8972 9.8972 10.0891 10.0891 10.4650 10.4650 10.5498 10.5498 10.9327 10.9327 11.1885 11.1885 11.5725 11.5725 12.0499 12.0499 12.1541 12.1541 13.1317 13.1317 13.4582 13.4582 13.8063 13.8063 13.8811 13.8811 13.9466 13.9466 14.0985 14.0985 14.2913 14.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1729 ( 8149 PWs) bands (ev): 1.9688 1.9688 2.4285 2.4285 2.8271 2.8271 2.9094 2.9094 5.8722 5.8722 6.2176 6.2176 6.6478 6.6478 6.7069 6.7069 6.9820 6.9820 7.0564 7.0564 7.2259 7.2259 7.3648 7.3648 7.5866 7.5866 7.7172 7.7172 7.8678 7.8678 7.9595 7.9595 8.0634 8.0634 8.2690 8.2690 8.5430 8.5430 8.7694 8.7694 8.9814 8.9814 9.0642 9.0642 9.2177 9.2177 9.4320 9.4320 9.6878 9.6878 9.7683 9.7683 9.8836 9.8836 9.9897 9.9897 10.3248 10.3248 10.4204 10.4204 10.5799 10.5799 10.9567 10.9567 11.2381 11.2381 11.3336 11.3336 11.8941 11.8941 11.9682 11.9682 12.8324 12.8324 13.1401 13.1401 13.8097 13.8097 13.8418 13.8418 14.2734 14.2734 14.3637 14.3637 14.4705 14.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1990-0.0000 ( 8163 PWs) bands (ev): 1.9967 1.9967 2.4739 2.4739 2.8410 2.8410 2.8826 2.8826 5.9713 5.9713 6.0293 6.0293 6.1432 6.1432 6.4797 6.4797 7.2336 7.2336 7.2951 7.2951 7.3521 7.3521 7.5049 7.5049 7.6004 7.6004 7.6860 7.6860 7.8591 7.8591 8.0365 8.0365 8.1617 8.1617 8.3935 8.3935 8.5625 8.5625 8.7239 8.7239 8.8269 8.8269 8.9369 8.9369 9.1291 9.1291 9.3267 9.3267 9.5938 9.5938 9.6632 9.6632 9.9265 9.9265 10.0919 10.0919 10.2193 10.2193 10.5587 10.5587 10.6432 10.6432 11.0565 11.0565 11.2425 11.2425 11.6410 11.6410 11.8052 11.8052 12.0054 12.0054 13.0728 13.0728 13.1854 13.1854 13.5225 13.5225 13.7928 13.7928 14.2007 14.2007 14.3076 14.3076 14.5358 14.5358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1990 0.1729 ( 8184 PWs) bands (ev): 2.1604 2.1604 2.4643 2.4643 2.7159 2.7159 2.8366 2.8366 6.0131 6.0131 6.1022 6.1022 6.2251 6.2251 6.5016 6.5016 7.0109 7.0109 7.1829 7.1829 7.2903 7.2903 7.4703 7.4703 7.6275 7.6275 7.6710 7.6710 7.8969 7.8969 7.9343 7.9343 8.1314 8.1314 8.2745 8.2745 8.5739 8.5739 8.7051 8.7051 8.8662 8.8662 8.9521 8.9521 9.2070 9.2070 9.3733 9.3733 9.5299 9.5299 9.6348 9.6348 9.8902 9.8902 10.1226 10.1226 10.2879 10.2879 10.5245 10.5245 10.9053 10.9053 11.0677 11.0677 11.4727 11.4727 11.8330 11.8330 11.9693 11.9693 12.0756 12.0756 12.8776 12.8776 13.2250 13.2250 13.3682 13.3682 13.6957 13.6957 14.0834 14.0834 14.2930 14.2930 14.6057 14.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8140 PWs) bands (ev): 2.5564 2.5564 2.5564 2.5564 2.8243 2.8243 2.8243 2.8243 6.0470 6.0470 6.0470 6.0470 6.3258 6.3258 6.3258 6.3258 7.1283 7.1283 7.1283 7.1283 7.5313 7.5313 7.5313 7.5313 7.9099 7.9099 7.9099 7.9099 8.0986 8.0986 8.0986 8.0986 8.2079 8.2079 8.2079 8.2079 8.8081 8.8081 8.8081 8.8081 9.0368 9.0368 9.0368 9.0368 9.0819 9.0819 9.0819 9.0819 9.3836 9.3836 9.3836 9.3836 9.9779 9.9779 9.9779 9.9779 10.1658 10.1658 10.1658 10.1658 10.5187 10.5187 10.5187 10.5187 10.7274 10.7274 10.7274 10.7274 12.1626 12.1626 12.1626 12.1626 13.6166 13.6166 13.6166 13.6166 13.7425 13.7425 13.7425 13.7425 13.9809 13.9809 13.9809 13.9809 14.3342 14.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1729 ( 8124 PWs) bands (ev): 2.5978 2.5978 2.6019 2.6019 2.8211 2.8211 2.8272 2.8272 5.7866 5.7866 5.7926 5.7926 6.5643 6.5643 6.6085 6.6085 7.0274 7.0274 7.1175 7.1175 7.2970 7.2970 7.4103 7.4103 7.8448 7.8448 7.9320 7.9320 7.9558 7.9558 7.9856 7.9856 8.1289 8.1289 8.1765 8.1765 8.8786 8.8786 8.9064 8.9064 9.1831 9.1831 9.1942 9.1942 9.2821 9.2821 9.3811 9.3811 9.5327 9.5327 9.5515 9.5515 9.8860 9.8860 9.8900 9.8900 10.1979 10.1979 10.2578 10.2578 10.4200 10.4200 10.4935 10.4935 10.8609 10.8609 10.8993 10.8993 11.7731 11.7731 11.8119 11.8119 13.1466 13.1466 13.1636 13.1636 13.6842 13.6842 13.6976 13.6976 14.3870 14.3870 14.4400 14.4400 14.6374 14.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1990 0.0000 ( 8164 PWs) bands (ev): 2.6407 2.6407 2.6407 2.6407 2.7765 2.7765 2.7765 2.7765 5.9893 5.9893 5.9893 5.9893 6.1212 6.1212 6.1212 6.1212 7.3734 7.3734 7.3734 7.3734 7.5383 7.5383 7.5383 7.5383 7.9119 7.9119 7.9119 7.9119 8.0395 8.0395 8.0395 8.0395 8.4255 8.4255 8.4255 8.4255 8.7126 8.7126 8.7126 8.7126 8.8821 8.8821 8.8821 8.8821 9.1606 9.1606 9.1606 9.1606 9.5150 9.5150 9.5150 9.5150 9.8537 9.8537 9.8537 9.8537 10.0369 10.0369 10.0369 10.0369 10.2266 10.2266 10.2266 10.2266 11.1862 11.1862 11.1862 11.1862 11.7774 11.7774 11.7774 11.7774 13.4899 13.4899 13.4899 13.4899 13.6298 13.6298 13.6298 13.6298 14.4794 14.4794 14.4794 14.4794 14.6171 14.6171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1990 0.1729 ( 8156 PWs) bands (ev): 2.6676 2.6676 2.6697 2.6697 2.7816 2.7816 2.7851 2.7851 5.8932 5.8932 5.9005 5.9005 6.2886 6.2886 6.3036 6.3036 7.1721 7.1721 7.2691 7.2691 7.3826 7.3826 7.3947 7.3947 7.7862 7.7862 7.8044 7.8044 7.8714 7.8714 7.8997 7.8997 8.3602 8.3602 8.4044 8.4044 8.7476 8.7476 8.7732 8.7732 9.0269 9.0269 9.0571 9.0571 9.2268 9.2268 9.2793 9.2793 9.5122 9.5122 9.5577 9.5577 9.7744 9.7744 9.7957 9.7957 10.2333 10.2333 10.2487 10.2487 10.4254 10.4254 10.4889 10.4889 11.3581 11.3581 11.3848 11.3848 11.7666 11.7666 11.8056 11.8056 13.1234 13.1234 13.1337 13.1337 13.5871 13.5871 13.5909 13.5909 14.5559 14.5559 14.5652 14.5652 14.6430 14.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5788 ev ! total energy = -347.86982589 Ry Harris-Foulkes estimate = -347.86982589 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 29.70719958 Ry hartree contribution = 49.18198775 Ry xc contribution = -148.20721140 Ry ewald contribution = -278.55168425 Ry smearing contrib. (-TS) = -0.00011756 Ry convergence has been achieved in 13 iterations Writing output data file ZrGePt.save init_run : 6.43s CPU 6.60s WALL ( 1 calls) electrons : 80.92s CPU 81.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 2.71s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 71.68s CPU 72.57s WALL ( 13 calls) sum_band : 7.96s CPU 8.08s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.12s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.11s WALL ( 14 calls) newd : 1.06s CPU 1.10s WALL ( 14 calls) mix_rho : 0.09s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 432 calls) cegterg : 70.24s CPU 71.08s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.09s WALL ( 208 calls) addusdens : 0.62s CPU 0.63s WALL ( 13 calls) Called by *egterg: h_psi : 37.30s CPU 38.04s WALL ( 1116 calls) s_psi : 8.02s CPU 7.98s WALL ( 1116 calls) g_psi : 0.06s CPU 0.06s WALL ( 892 calls) cdiaghg : 20.50s CPU 20.47s WALL ( 1100 calls) cegterg:over : 2.76s CPU 2.79s WALL ( 892 calls) cegterg:upda : 1.74s CPU 1.77s WALL ( 892 calls) cegterg:last : 0.74s CPU 0.78s WALL ( 243 calls) cdiaghg:chol : 0.90s CPU 0.93s WALL ( 1100 calls) cdiaghg:inve : 0.73s CPU 0.65s WALL ( 1100 calls) cdiaghg:para : 1.29s CPU 1.31s WALL ( 2200 calls) Called by h_psi: h_psi:vloc : 31.14s CPU 31.81s WALL ( 1116 calls) h_psi:vnl : 6.07s CPU 6.15s WALL ( 1116 calls) add_vuspsi : 3.04s CPU 3.08s WALL ( 1116 calls) General routines calbec : 3.94s CPU 3.97s WALL ( 1324 calls) fft : 0.30s CPU 0.28s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 34.24s CPU 34.85s WALL ( 272704 calls) interpolate : 0.11s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 24.60s CPU 25.21s WALL ( 273230 calls) PWSCF : 1m31.41s CPU 1m33.93s WALL This run was terminated on: 21:35:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=