Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:49:58 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized 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 73 44 12 9783 4578 672 Max 74 45 13 9802 4612 687 Sum 2657 1601 437 352511 165391 24403 bravais-lattice index = 14 lattice parameter (alat) = 6.3763 a.u. unit-cell volume = 3004.0538 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 212.00 number of Kohn-Sham states= 254 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 6.376313 celldm(2)= 2.247348 celldm(3)= 5.156185 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 2.247348 0.000000 ) a(3) = ( 0.000000 0.000000 5.156185 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.444969 -0.000000 ) b(3) = ( 0.000000 0.000000 0.193942 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) In 13.00 114.81800 In( 1.00) Rh 17.00 102.90550 Rh( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 1.1236738 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.5780926 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1236738 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.5780926 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1.1236738 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.5780926 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1236738 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.5780926 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.0646473), wk = 0.0444444 k( 3) = ( 0.0000000 0.1483230 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1483230 0.0646473), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0646473), wk = 0.0888889 k( 7) = ( 0.2000000 0.1483230 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1483230 0.0646473), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.0646473), wk = 0.0888889 k( 11) = ( 0.4000000 0.1483230 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1483230 0.0646473), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 352511 G-vectors FFT dimensions: ( 40, 90, 200) Smooth grid: 165391 G-vectors FFT dimensions: ( 32, 72, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.53 Mb ( 1168, 254) NL pseudopotentials 5.06 Mb ( 584, 568) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9792) G-vector shells 0.04 Mb ( 4933) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.11 Mb ( 1168, 1016) Each subspace H/S matrix 0.98 Mb ( 254, 254) Each matrix 4.40 Mb ( 568, 2, 254) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 211.95294, renormalised to 212.00000 Starting wfc are 404 randomized atomic wfcs total cpu time spent up to now is 16.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 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 42.8 secs total energy = -2122.52528246 Ry Harris-Foulkes estimate = -2126.87765664 Ry estimated scf accuracy < 5.06408296 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 6.1 total cpu time spent up to now is 103.2 secs total energy = -2110.14478593 Ry Harris-Foulkes estimate = -2144.90954206 Ry estimated scf accuracy < 226.06126392 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 6.2 total cpu time spent up to now is 158.2 secs total energy = -2123.54861744 Ry Harris-Foulkes estimate = -2128.89517171 Ry estimated scf accuracy < 36.93785179 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 4.9 total cpu time spent up to now is 192.5 secs total energy = -2125.88305134 Ry Harris-Foulkes estimate = -2126.36672100 Ry estimated scf accuracy < 2.57563430 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.2 total cpu time spent up to now is 220.2 secs total energy = -2126.07721249 Ry Harris-Foulkes estimate = -2126.17108458 Ry estimated scf accuracy < 0.51791544 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.8 total cpu time spent up to now is 256.5 secs total energy = -2126.07523431 Ry Harris-Foulkes estimate = -2126.12243485 Ry estimated scf accuracy < 0.17524187 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-05, avg # of iterations = 7.2 total cpu time spent up to now is 296.3 secs total energy = -2126.10150751 Ry Harris-Foulkes estimate = -2126.10467763 Ry estimated scf accuracy < 0.00790233 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 11.4 total cpu time spent up to now is 371.8 secs total energy = -2126.10365130 Ry Harris-Foulkes estimate = -2126.10416479 Ry estimated scf accuracy < 0.00129991 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 3.5 total cpu time spent up to now is 401.6 secs total energy = -2126.10386421 Ry Harris-Foulkes estimate = -2126.10396233 Ry estimated scf accuracy < 0.00040081 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.9 total cpu time spent up to now is 426.6 secs total energy = -2126.10391134 Ry Harris-Foulkes estimate = -2126.10391448 Ry estimated scf accuracy < 0.00000989 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-09, avg # of iterations = 5.3 total cpu time spent up to now is 478.4 secs total energy = -2126.10391888 Ry Harris-Foulkes estimate = -2126.10392075 Ry estimated scf accuracy < 0.00001143 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-09, avg # of iterations = 1.7 total cpu time spent up to now is 500.6 secs total energy = -2126.10391864 Ry Harris-Foulkes estimate = -2126.10391967 Ry estimated scf accuracy < 0.00000546 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 3.7 total cpu time spent up to now is 527.0 secs total energy = -2126.10391922 Ry Harris-Foulkes estimate = -2126.10391926 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-11, avg # of iterations = 5.2 total cpu time spent up to now is 567.8 secs total energy = -2126.10391928 Ry Harris-Foulkes estimate = -2126.10391929 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 2.4 total cpu time spent up to now is 593.7 secs total energy = -2126.10391928 Ry Harris-Foulkes estimate = -2126.10391929 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-12, avg # of iterations = 3.3 total cpu time spent up to now is 621.7 secs total energy = -2126.10391929 Ry Harris-Foulkes estimate = -2126.10391929 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-12, avg # of iterations = 2.6 total cpu time spent up to now is 646.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20751 PWs) bands (ev): -66.1301 -66.1301 -66.1301 -66.1301 -66.1297 -66.1297 -66.1296 -66.1296 -36.7423 -36.7423 -36.7423 -36.7423 -36.7405 -36.7405 -36.7405 -36.7405 -32.8669 -32.8669 -32.8669 -32.8669 -32.8655 -32.8655 -32.8655 -32.8655 -32.8236 -32.8236 -32.8236 -32.8236 -32.8197 -32.8197 -32.8197 -32.8197 -2.5052 -2.5052 -2.5025 -2.5025 -2.4974 -2.4974 -2.4944 -2.4944 -2.4680 -2.4680 -2.4666 -2.4666 -2.4646 -2.4646 -2.4634 -2.4634 -2.4429 -2.4429 -2.4373 -2.4373 -2.4326 -2.4326 -2.4301 -2.4301 -2.4258 -2.4258 -2.4235 -2.4235 -2.4224 -2.4224 -2.4168 -2.4168 -1.6722 -1.6722 -1.6688 -1.6688 -1.6678 -1.6678 -1.6638 -1.6638 -1.6528 -1.6528 -1.6520 -1.6520 -1.6492 -1.6492 -1.6489 -1.6489 -1.6169 -1.6169 -1.6114 -1.6114 -1.6005 -1.6005 -1.6003 -1.6003 -1.5934 -1.5934 -1.5921 -1.5921 -1.5866 -1.5866 -1.5796 -1.5796 -1.5306 -1.5306 -1.5279 -1.5279 -1.5212 -1.5212 -1.5201 -1.5201 -1.5182 -1.5182 -1.5150 -1.5150 -1.5142 -1.5142 -1.5129 -1.5129 3.6110 3.6110 4.0819 4.0819 4.2237 4.2237 5.0630 5.0630 5.8432 5.8432 5.9110 5.9110 6.1008 6.1008 6.1963 6.1963 7.4691 7.4691 7.6859 7.6859 7.6928 7.6928 8.0362 8.0362 8.0938 8.0938 8.2183 8.2183 8.4014 8.4014 8.4160 8.4160 8.5546 8.5546 8.6028 8.6028 8.6557 8.6557 8.9642 8.9642 9.0123 9.0123 9.0799 9.0799 9.2437 9.2437 9.3484 9.3484 9.3556 9.3556 9.5294 9.5294 9.5301 9.5301 9.6940 9.6940 9.7943 9.7943 9.8052 9.8052 9.8798 9.8798 9.8898 9.8898 9.9153 9.9153 9.9884 9.9884 10.1981 10.1981 10.2181 10.2181 10.6075 10.6075 10.6890 10.6890 11.2777 11.2777 11.3251 11.3251 11.4025 11.4025 11.4869 11.4869 11.7021 11.7021 11.8069 11.8069 11.9119 11.9119 11.9782 11.9782 12.3053 12.3053 12.3710 12.3710 12.7321 12.7321 12.7404 12.7404 12.7650 12.7650 12.8545 12.8545 12.9390 12.9390 13.0300 13.0300 13.0605 13.0605 13.1429 13.1429 13.2331 13.2331 13.6791 13.6791 13.6925 13.6925 13.7089 13.7089 13.7542 13.7542 13.8520 13.8520 13.8778 13.8778 13.8935 13.8935 13.9538 13.9538 14.0122 14.0122 14.1153 14.1153 14.1655 14.1655 14.2764 14.2764 14.2903 14.2903 14.3451 14.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0646 ( 20762 PWs) bands (ev): -66.1301 -66.1301 -66.1301 -66.1301 -66.1297 -66.1297 -66.1296 -66.1296 -36.7423 -36.7423 -36.7423 -36.7423 -36.7405 -36.7405 -36.7405 -36.7405 -32.8669 -32.8669 -32.8669 -32.8669 -32.8655 -32.8655 -32.8655 -32.8655 -32.8236 -32.8236 -32.8236 -32.8236 -32.8197 -32.8197 -32.8197 -32.8197 -2.5047 -2.5047 -2.5033 -2.5033 -2.4965 -2.4965 -2.4951 -2.4951 -2.4677 -2.4677 -2.4670 -2.4670 -2.4642 -2.4642 -2.4636 -2.4636 -2.4419 -2.4419 -2.4395 -2.4395 -2.4310 -2.4310 -2.4300 -2.4300 -2.4262 -2.4262 -2.4254 -2.4254 -2.4200 -2.4200 -2.4177 -2.4177 -1.6717 -1.6717 -1.6704 -1.6704 -1.6661 -1.6661 -1.6645 -1.6645 -1.6526 -1.6526 -1.6522 -1.6522 -1.6491 -1.6491 -1.6489 -1.6489 -1.6159 -1.6159 -1.6133 -1.6133 -1.5992 -1.5992 -1.5982 -1.5982 -1.5953 -1.5953 -1.5945 -1.5945 -1.5838 -1.5838 -1.5807 -1.5807 -1.5302 -1.5302 -1.5288 -1.5288 -1.5209 -1.5209 -1.5204 -1.5204 -1.5173 -1.5173 -1.5157 -1.5157 -1.5138 -1.5138 -1.5132 -1.5132 3.6732 3.6732 3.8542 3.8542 4.5248 4.5248 4.8836 4.8836 5.8891 5.8891 5.9138 5.9138 6.1126 6.1126 6.1636 6.1636 7.5357 7.5357 7.6437 7.6437 7.7673 7.7673 7.9341 7.9341 8.1536 8.1536 8.3113 8.3113 8.3157 8.3157 8.4033 8.4033 8.4837 8.4837 8.6889 8.6889 8.7299 8.7299 8.7987 8.7987 9.0182 9.0182 9.0634 9.0634 9.2683 9.2683 9.3491 9.3491 9.3549 9.3549 9.5245 9.5245 9.5324 9.5324 9.5717 9.5717 9.7524 9.7524 9.7870 9.7870 9.8367 9.8367 9.8697 9.8697 10.0670 10.0670 10.1243 10.1243 10.2037 10.2037 10.2094 10.2094 10.6828 10.6828 10.7715 10.7715 11.1492 11.1492 11.1618 11.1618 11.5357 11.5357 11.5451 11.5451 11.6827 11.6827 11.7634 11.7634 11.9075 11.9075 11.9422 11.9422 12.3158 12.3158 12.3497 12.3497 12.7101 12.7101 12.7327 12.7327 12.8628 12.8628 12.8788 12.8788 12.9276 12.9276 13.0190 13.0190 13.0593 13.0593 13.1204 13.1204 13.2919 13.2919 13.4556 13.4556 13.7179 13.7179 13.7664 13.7664 13.8000 13.8000 13.8518 13.8518 13.9169 13.9169 13.9439 13.9439 13.9592 13.9592 14.0006 14.0006 14.0475 14.0475 14.1879 14.1879 14.2989 14.2989 14.3917 14.3917 14.4262 14.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1483-0.0000 ( 20716 PWs) bands (ev): -66.1299 -66.1299 -66.1299 -66.1299 -66.1297 -66.1297 -66.1297 -66.1297 -36.7418 -36.7418 -36.7418 -36.7418 -36.7409 -36.7409 -36.7409 -36.7409 -32.8666 -32.8666 -32.8666 -32.8666 -32.8659 -32.8659 -32.8659 -32.8659 -32.8226 -32.8226 -32.8226 -32.8226 -32.8206 -32.8206 -32.8206 -32.8206 -2.5019 -2.5019 -2.5005 -2.5005 -2.4957 -2.4957 -2.4939 -2.4939 -2.4694 -2.4694 -2.4685 -2.4685 -2.4669 -2.4669 -2.4662 -2.4662 -2.4410 -2.4410 -2.4384 -2.4384 -2.4318 -2.4318 -2.4290 -2.4290 -2.4277 -2.4277 -2.4252 -2.4252 -2.4215 -2.4215 -2.4196 -2.4196 -1.6686 -1.6686 -1.6672 -1.6672 -1.6654 -1.6654 -1.6640 -1.6640 -1.6546 -1.6546 -1.6540 -1.6540 -1.6524 -1.6524 -1.6508 -1.6508 -1.6145 -1.6145 -1.6114 -1.6114 -1.6030 -1.6030 -1.5981 -1.5981 -1.5976 -1.5976 -1.5943 -1.5943 -1.5881 -1.5881 -1.5839 -1.5839 -1.5270 -1.5270 -1.5257 -1.5257 -1.5216 -1.5216 -1.5200 -1.5200 -1.5153 -1.5153 -1.5144 -1.5144 -1.5082 -1.5082 -1.5072 -1.5072 3.9317 3.9317 4.3333 4.3333 4.4919 4.4919 4.8332 4.8332 5.2742 5.2742 5.3553 5.3553 5.8917 5.8917 6.0142 6.0142 7.3899 7.3899 7.6734 7.6734 7.8137 7.8137 8.0783 8.0783 8.1349 8.1349 8.2937 8.2937 8.3454 8.3454 8.3877 8.3877 8.4191 8.4191 8.5542 8.5542 8.6378 8.6378 8.9093 8.9093 9.1357 9.1357 9.2172 9.2172 9.2800 9.2800 9.4513 9.4513 9.4667 9.4667 9.5547 9.5547 9.5697 9.5697 9.6406 9.6406 9.8099 9.8099 9.8364 9.8364 9.9862 9.9862 10.0132 10.0132 10.0582 10.0582 10.0874 10.0874 10.5540 10.5540 10.6202 10.6202 10.8766 10.8766 10.9367 10.9367 11.2921 11.2921 11.3592 11.3592 11.4299 11.4299 11.4378 11.4378 11.6659 11.6659 11.8621 11.8621 11.8995 11.8995 11.9530 11.9530 12.1224 12.1224 12.1850 12.1850 12.6641 12.6641 12.7641 12.7641 12.8967 12.8967 12.9138 12.9138 13.0787 13.0787 13.0942 13.0942 13.2017 13.2017 13.3504 13.3504 13.4280 13.4280 13.4585 13.4585 13.5326 13.5326 13.6972 13.6972 13.7455 13.7455 13.7776 13.7776 13.7979 13.7979 13.9743 13.9743 14.0373 14.0373 14.0620 14.0620 14.1567 14.1567 14.3153 14.3153 14.3626 14.3626 14.3887 14.3887 14.5467 14.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1483 0.0646 ( 20714 PWs) bands (ev): -66.1300 -66.1300 -66.1299 -66.1299 -66.1297 -66.1297 -66.1297 -66.1297 -36.7418 -36.7418 -36.7418 -36.7418 -36.7409 -36.7409 -36.7409 -36.7409 -32.8666 -32.8666 -32.8666 -32.8666 -32.8659 -32.8659 -32.8658 -32.8658 -32.8226 -32.8226 -32.8226 -32.8226 -32.8206 -32.8206 -32.8206 -32.8206 -2.5016 -2.5016 -2.5009 -2.5009 -2.4952 -2.4952 -2.4943 -2.4943 -2.4692 -2.4692 -2.4688 -2.4688 -2.4667 -2.4667 -2.4663 -2.4663 -2.4404 -2.4404 -2.4392 -2.4392 -2.4310 -2.4310 -2.4296 -2.4296 -2.4272 -2.4272 -2.4259 -2.4259 -2.4209 -2.4209 -2.4199 -2.4199 -1.6683 -1.6683 -1.6677 -1.6677 -1.6649 -1.6649 -1.6643 -1.6643 -1.6545 -1.6545 -1.6543 -1.6543 -1.6519 -1.6519 -1.6511 -1.6511 -1.6139 -1.6139 -1.6123 -1.6123 -1.6017 -1.6017 -1.5991 -1.5991 -1.5971 -1.5971 -1.5952 -1.5952 -1.5867 -1.5867 -1.5847 -1.5847 -1.5267 -1.5267 -1.5260 -1.5260 -1.5213 -1.5213 -1.5205 -1.5205 -1.5149 -1.5149 -1.5146 -1.5146 -1.5079 -1.5079 -1.5074 -1.5074 3.9889 3.9889 4.1514 4.1514 4.6820 4.6820 4.8180 4.8180 5.2407 5.2407 5.3327 5.3327 5.9046 5.9046 5.9936 5.9936 7.4363 7.4363 7.5540 7.5540 7.9380 7.9380 8.0422 8.0422 8.1887 8.1887 8.2735 8.2735 8.3391 8.3391 8.3740 8.3740 8.4284 8.4284 8.4674 8.4674 8.7708 8.7708 8.8770 8.8770 9.1402 9.1402 9.2020 9.2020 9.4139 9.4139 9.4548 9.4548 9.4664 9.4664 9.5532 9.5532 9.5685 9.5685 9.6468 9.6468 9.7481 9.7481 9.8215 9.8215 9.8314 9.8314 9.9610 9.9610 10.0137 10.0137 10.0238 10.0238 10.6290 10.6290 10.7126 10.7126 10.9295 10.9295 11.0519 11.0519 11.2617 11.2617 11.3644 11.3644 11.3897 11.3897 11.4735 11.4735 11.6353 11.6353 11.7523 11.7523 11.9310 11.9310 11.9548 11.9548 12.1232 12.1232 12.1619 12.1619 12.7488 12.7488 12.8189 12.8189 12.8930 12.8930 12.9326 12.9326 13.0481 13.0481 13.0823 13.0823 13.1921 13.1921 13.2723 13.2723 13.4033 13.4033 13.4204 13.4204 13.6349 13.6349 13.6773 13.6773 13.7254 13.7254 13.8044 13.8044 13.8995 13.8995 13.9192 13.9192 13.9899 13.9899 14.0508 14.0508 14.2171 14.2171 14.3198 14.3198 14.3614 14.3614 14.4414 14.4414 14.5031 14.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 20719 PWs) bands (ev): -66.1295 -66.1295 -66.1295 -66.1295 -66.1293 -66.1293 -66.1293 -66.1293 -36.7442 -36.7442 -36.7439 -36.7439 -36.7436 -36.7436 -36.7433 -36.7433 -32.8717 -32.8717 -32.8716 -32.8716 -32.8712 -32.8712 -32.8712 -32.8712 -32.8243 -32.8243 -32.8242 -32.8242 -32.8230 -32.8230 -32.8223 -32.8223 -2.4843 -2.4843 -2.4825 -2.4825 -2.4757 -2.4757 -2.4740 -2.4740 -2.4533 -2.4533 -2.4523 -2.4523 -2.4509 -2.4509 -2.4489 -2.4489 -2.4366 -2.4366 -2.4335 -2.4335 -2.4324 -2.4324 -2.4297 -2.4297 -2.4268 -2.4268 -2.4252 -2.4252 -2.4226 -2.4226 -2.4197 -2.4197 -1.6593 -1.6593 -1.6561 -1.6561 -1.6521 -1.6521 -1.6507 -1.6507 -1.6474 -1.6474 -1.6435 -1.6435 -1.6415 -1.6415 -1.6402 -1.6402 -1.6054 -1.6054 -1.6018 -1.6018 -1.5925 -1.5925 -1.5910 -1.5910 -1.5824 -1.5824 -1.5815 -1.5815 -1.5769 -1.5769 -1.5764 -1.5764 -1.5519 -1.5519 -1.5494 -1.5494 -1.5417 -1.5417 -1.5401 -1.5401 -1.5270 -1.5270 -1.5257 -1.5257 -1.5221 -1.5221 -1.5194 -1.5194 4.2229 4.2229 4.6239 4.6239 4.7695 4.7695 5.4314 5.4314 6.2150 6.2150 6.2616 6.2616 6.4379 6.4379 6.5236 6.5236 8.0801 8.0801 8.2592 8.2592 8.2900 8.2900 8.4461 8.4461 8.5331 8.5331 8.6001 8.6001 8.7335 8.7335 8.8077 8.8077 8.9353 8.9353 8.9525 8.9525 8.9801 8.9801 9.0087 9.0087 9.0442 9.0442 9.1862 9.1862 9.1947 9.1947 9.3201 9.3201 9.3379 9.3379 9.4137 9.4137 9.5149 9.5149 9.5491 9.5491 9.6716 9.6716 9.7170 9.7170 9.8181 9.8181 9.8444 9.8444 9.9765 9.9765 10.2041 10.2041 10.3062 10.3062 10.4237 10.4237 10.5243 10.5243 10.9582 10.9582 11.2307 11.2307 11.2434 11.2434 11.2886 11.2886 11.4458 11.4458 11.5989 11.5989 11.6133 11.6133 11.7685 11.7685 11.7855 11.7855 11.9606 11.9606 12.0245 12.0245 12.4208 12.4208 12.5685 12.5685 12.8640 12.8640 12.9127 12.9127 12.9225 12.9225 13.0082 13.0082 13.1488 13.1488 13.2749 13.2749 13.2916 13.2916 13.3058 13.3058 13.4161 13.4161 13.5349 13.5349 13.6710 13.6710 13.6771 13.6771 13.7010 13.7010 13.7593 13.7593 13.8220 13.8220 13.8794 13.8794 13.9465 13.9465 14.0824 14.0824 14.1325 14.1325 14.3387 14.3387 14.5666 14.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.0646 ( 20699 PWs) bands (ev): -66.1295 -66.1295 -66.1295 -66.1295 -66.1293 -66.1293 -66.1293 -66.1293 -36.7442 -36.7442 -36.7439 -36.7439 -36.7436 -36.7436 -36.7433 -36.7433 -32.8717 -32.8717 -32.8716 -32.8716 -32.8712 -32.8712 -32.8712 -32.8712 -32.8243 -32.8243 -32.8242 -32.8242 -32.8230 -32.8230 -32.8223 -32.8223 -2.4839 -2.4839 -2.4830 -2.4830 -2.4752 -2.4752 -2.4744 -2.4744 -2.4530 -2.4530 -2.4525 -2.4525 -2.4509 -2.4509 -2.4489 -2.4489 -2.4364 -2.4364 -2.4338 -2.4338 -2.4324 -2.4324 -2.4296 -2.4296 -2.4266 -2.4266 -2.4254 -2.4254 -2.4224 -2.4224 -2.4198 -2.4198 -1.6590 -1.6590 -1.6565 -1.6565 -1.6516 -1.6516 -1.6509 -1.6509 -1.6477 -1.6477 -1.6429 -1.6429 -1.6414 -1.6414 -1.6406 -1.6406 -1.6046 -1.6046 -1.6028 -1.6028 -1.5924 -1.5924 -1.5907 -1.5907 -1.5822 -1.5822 -1.5817 -1.5817 -1.5768 -1.5768 -1.5764 -1.5764 -1.5513 -1.5513 -1.5501 -1.5501 -1.5416 -1.5416 -1.5399 -1.5399 -1.5271 -1.5271 -1.5260 -1.5260 -1.5216 -1.5216 -1.5196 -1.5196 4.2779 4.2779 4.4359 4.4359 5.0116 5.0116 5.2972 5.2972 6.2435 6.2435 6.2621 6.2621 6.4533 6.4533 6.4981 6.4981 8.1349 8.1349 8.2282 8.2282 8.3245 8.3245 8.4052 8.4052 8.5613 8.5613 8.6430 8.6430 8.6952 8.6952 8.8024 8.8024 8.9278 8.9278 8.9598 8.9598 8.9806 8.9806 9.0062 9.0062 9.0543 9.0543 9.1041 9.1041 9.2029 9.2029 9.3040 9.3040 9.3460 9.3460 9.3608 9.3608 9.5191 9.5191 9.5428 9.5428 9.6287 9.6287 9.7342 9.7342 9.7717 9.7717 9.8902 9.8902 10.1066 10.1066 10.1845 10.1845 10.3416 10.3416 10.5724 10.5724 10.6042 10.6042 10.7327 10.7327 11.1162 11.1162 11.1694 11.1694 11.3771 11.3771 11.4738 11.4738 11.5740 11.5740 11.6001 11.6001 11.8132 11.8132 11.8281 11.8281 11.9463 11.9463 11.9887 11.9887 12.5026 12.5026 12.5947 12.5947 12.7449 12.7449 12.7908 12.7908 12.9503 12.9503 12.9769 12.9769 13.2309 13.2309 13.2882 13.2882 13.3341 13.3341 13.4211 13.4211 13.4517 13.4517 13.5588 13.5588 13.6571 13.6571 13.6681 13.6681 13.7410 13.7410 13.7771 13.7771 13.8003 13.8003 13.8726 13.8726 13.9878 13.9878 14.0520 14.0520 14.1105 14.1105 14.2568 14.2568 14.5515 14.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6452 0.6452 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1483-0.0000 ( 20707 PWs) bands (ev): -66.1294 -66.1294 -66.1294 -66.1294 -66.1293 -66.1293 -66.1293 -66.1293 -36.7442 -36.7442 -36.7440 -36.7440 -36.7435 -36.7435 -36.7434 -36.7434 -32.8719 -32.8719 -32.8719 -32.8719 -32.8709 -32.8709 -32.8709 -32.8709 -32.8240 -32.8240 -32.8238 -32.8238 -32.8232 -32.8232 -32.8227 -32.8227 -2.4836 -2.4836 -2.4827 -2.4827 -2.4758 -2.4758 -2.4748 -2.4748 -2.4530 -2.4530 -2.4528 -2.4528 -2.4511 -2.4511 -2.4492 -2.4492 -2.4361 -2.4361 -2.4346 -2.4346 -2.4326 -2.4326 -2.4312 -2.4312 -2.4260 -2.4260 -2.4250 -2.4250 -2.4216 -2.4216 -2.4201 -2.4201 -1.6585 -1.6585 -1.6568 -1.6568 -1.6524 -1.6524 -1.6519 -1.6519 -1.6481 -1.6481 -1.6454 -1.6454 -1.6416 -1.6416 -1.6400 -1.6400 -1.6032 -1.6032 -1.6008 -1.6008 -1.5944 -1.5944 -1.5926 -1.5926 -1.5828 -1.5828 -1.5823 -1.5823 -1.5781 -1.5781 -1.5777 -1.5777 -1.5486 -1.5486 -1.5466 -1.5466 -1.5426 -1.5426 -1.5411 -1.5411 -1.5337 -1.5337 -1.5313 -1.5313 -1.5118 -1.5118 -1.5106 -1.5106 4.5102 4.5102 4.8402 4.8402 4.9858 4.9858 5.2623 5.2623 5.7296 5.7296 5.8041 5.8041 6.3082 6.3082 6.3877 6.3877 7.9692 7.9692 8.1933 8.1933 8.3733 8.3733 8.5155 8.5155 8.5500 8.5500 8.6713 8.6713 8.7116 8.7116 8.7504 8.7504 8.7960 8.7960 8.8709 8.8709 8.9283 8.9283 8.9533 8.9533 9.1105 9.1105 9.1716 9.1716 9.2860 9.2860 9.3418 9.3418 9.4369 9.4369 9.4573 9.4573 9.4839 9.4839 9.6160 9.6160 9.7210 9.7210 9.7684 9.7684 9.9069 9.9069 10.0242 10.0242 10.2849 10.2849 10.3791 10.3791 10.6425 10.6425 10.7174 10.7174 10.8220 10.8220 10.9387 10.9387 11.1964 11.1964 11.2485 11.2485 11.2793 11.2793 11.3262 11.3262 11.5696 11.5696 11.6373 11.6373 11.6995 11.6995 11.7667 11.7667 12.0308 12.0308 12.1054 12.1054 12.2188 12.2188 12.2979 12.2979 12.4255 12.4255 12.7490 12.7490 12.9673 12.9673 13.1797 13.1797 13.2394 13.2394 13.2576 13.2576 13.3518 13.3518 13.5254 13.5254 13.5628 13.5628 13.6408 13.6408 13.6943 13.6943 13.7462 13.7462 13.7723 13.7723 13.8220 13.8220 13.8766 13.8766 13.8838 13.8838 13.9722 13.9722 14.0430 14.0430 14.1119 14.1119 14.3302 14.3302 14.3903 14.3903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1483 0.0646 ( 20720 PWs) bands (ev): -66.1294 -66.1294 -66.1294 -66.1294 -66.1293 -66.1293 -66.1293 -66.1293 -36.7442 -36.7442 -36.7440 -36.7440 -36.7435 -36.7435 -36.7434 -36.7434 -32.8719 -32.8719 -32.8719 -32.8719 -32.8709 -32.8709 -32.8709 -32.8709 -32.8240 -32.8240 -32.8238 -32.8238 -32.8232 -32.8232 -32.8227 -32.8227 -2.4834 -2.4834 -2.4830 -2.4830 -2.4755 -2.4755 -2.4750 -2.4750 -2.4531 -2.4531 -2.4528 -2.4528 -2.4510 -2.4510 -2.4493 -2.4493 -2.4360 -2.4360 -2.4348 -2.4348 -2.4325 -2.4325 -2.4313 -2.4313 -2.4259 -2.4259 -2.4252 -2.4252 -2.4214 -2.4214 -2.4203 -2.4203 -1.6582 -1.6582 -1.6573 -1.6573 -1.6521 -1.6521 -1.6518 -1.6518 -1.6483 -1.6483 -1.6456 -1.6456 -1.6413 -1.6413 -1.6402 -1.6402 -1.6029 -1.6029 -1.6015 -1.6015 -1.5939 -1.5939 -1.5930 -1.5930 -1.5827 -1.5827 -1.5824 -1.5824 -1.5781 -1.5781 -1.5778 -1.5778 -1.5482 -1.5482 -1.5471 -1.5471 -1.5424 -1.5424 -1.5412 -1.5412 -1.5334 -1.5334 -1.5315 -1.5315 -1.5116 -1.5116 -1.5109 -1.5109 4.5591 4.5591 4.6958 4.6958 5.1287 5.1287 5.2396 5.2396 5.7237 5.7237 5.7807 5.7807 6.3209 6.3209 6.3731 6.3731 8.0148 8.0148 8.1176 8.1176 8.4374 8.4374 8.4980 8.4980 8.5809 8.5809 8.6512 8.6512 8.7056 8.7056 8.7207 8.7207 8.8126 8.8126 8.8799 8.8799 8.9152 8.9152 8.9325 8.9325 9.1317 9.1317 9.1652 9.1652 9.2895 9.2895 9.3477 9.3477 9.4194 9.4194 9.4585 9.4585 9.5633 9.5633 9.6229 9.6229 9.7049 9.7049 9.7249 9.7249 9.9555 9.9555 10.0290 10.0290 10.2238 10.2238 10.4243 10.4243 10.4991 10.4991 10.6031 10.6031 10.9323 10.9323 11.0493 11.0493 11.1237 11.1237 11.2278 11.2278 11.3309 11.3309 11.4495 11.4495 11.5360 11.5360 11.5891 11.5891 11.7600 11.7600 11.8469 11.8469 12.0222 12.0222 12.0473 12.0473 12.0958 12.0958 12.1464 12.1464 12.5958 12.5958 12.8544 12.8544 12.9669 12.9669 13.1415 13.1415 13.2294 13.2294 13.2465 13.2465 13.3374 13.3374 13.4560 13.4560 13.5708 13.5708 13.6071 13.6071 13.6879 13.6879 13.7136 13.7136 13.7903 13.7903 13.8151 13.8151 13.9101 13.9101 13.9267 13.9267 14.0439 14.0439 14.0790 14.0790 14.1428 14.1428 14.2635 14.2635 14.3885 14.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 20639 PWs) bands (ev): -66.1287 -66.1287 -66.1287 -66.1287 -66.1285 -66.1285 -66.1285 -66.1285 -36.7487 -36.7487 -36.7484 -36.7484 -36.7469 -36.7469 -36.7468 -36.7468 -32.8821 -32.8821 -32.8819 -32.8819 -32.8799 -32.8799 -32.8799 -32.8799 -32.8265 -32.8265 -32.8262 -32.8262 -32.8241 -32.8241 -32.8241 -32.8241 -2.4733 -2.4733 -2.4716 -2.4716 -2.4666 -2.4666 -2.4623 -2.4623 -2.4600 -2.4600 -2.4568 -2.4568 -2.4548 -2.4548 -2.4483 -2.4483 -2.4440 -2.4440 -2.4411 -2.4411 -2.4352 -2.4352 -2.4319 -2.4319 -2.4206 -2.4206 -2.4192 -2.4192 -2.4168 -2.4168 -2.4160 -2.4160 -1.6966 -1.6966 -1.6895 -1.6895 -1.6859 -1.6859 -1.6778 -1.6778 -1.6547 -1.6547 -1.6533 -1.6533 -1.6433 -1.6433 -1.6426 -1.6426 -1.5947 -1.5947 -1.5920 -1.5920 -1.5889 -1.5889 -1.5845 -1.5845 -1.5636 -1.5636 -1.5565 -1.5565 -1.5419 -1.5419 -1.5356 -1.5356 -1.5229 -1.5229 -1.5200 -1.5200 -1.5154 -1.5154 -1.5113 -1.5113 -1.4858 -1.4858 -1.4847 -1.4847 -1.4707 -1.4707 -1.4701 -1.4701 5.9170 5.9170 6.0530 6.0530 6.1882 6.1882 6.3602 6.3602 7.1041 7.1041 7.1318 7.1318 7.2515 7.2515 7.2731 7.2731 8.4585 8.4585 8.5410 8.5410 8.5550 8.5550 8.5994 8.5994 8.6188 8.6188 8.6871 8.6871 8.7479 8.7479 8.9713 8.9713 9.0263 9.0263 9.0590 9.0590 9.0902 9.0902 9.1071 9.1071 9.1587 9.1587 9.1748 9.1748 9.2759 9.2759 9.3173 9.3173 9.3764 9.3764 9.4594 9.4594 9.6218 9.6218 9.7374 9.7374 9.8484 9.8484 9.9500 9.9500 10.0060 10.0060 10.2139 10.2139 10.3446 10.3446 10.3723 10.3723 10.4941 10.4941 10.5433 10.5433 10.6017 10.6017 10.6176 10.6176 10.7263 10.7263 10.7343 10.7343 10.7827 10.7827 10.9065 10.9065 10.9638 10.9638 11.0553 11.0553 11.3566 11.3566 11.4905 11.4905 11.7723 11.7723 11.9109 11.9109 12.1643 12.1643 12.3072 12.3072 12.4934 12.4934 12.5141 12.5141 12.7280 12.7280 12.7566 12.7566 12.8326 12.8326 13.0359 13.0359 13.1367 13.1367 13.1882 13.1882 13.5647 13.5647 13.5895 13.5895 13.6700 13.6700 13.7253 13.7253 13.9565 13.9565 14.0280 14.0280 14.1278 14.1278 14.2084 14.2084 14.2532 14.2532 14.3262 14.3262 14.4078 14.4078 14.6157 14.6157 14.6442 14.6442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7808 0.7808 0.4382 0.4382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.0646 ( 20621 PWs) bands (ev): -66.1287 -66.1287 -66.1287 -66.1287 -66.1285 -66.1285 -66.1285 -66.1285 -36.7487 -36.7487 -36.7484 -36.7484 -36.7469 -36.7469 -36.7468 -36.7468 -32.8821 -32.8821 -32.8819 -32.8819 -32.8799 -32.8799 -32.8799 -32.8799 -32.8265 -32.8265 -32.8262 -32.8262 -32.8241 -32.8241 -32.8241 -32.8241 -2.4730 -2.4730 -2.4721 -2.4721 -2.4654 -2.4654 -2.4631 -2.4631 -2.4601 -2.4601 -2.4584 -2.4584 -2.4522 -2.4522 -2.4494 -2.4494 -2.4434 -2.4434 -2.4419 -2.4419 -2.4347 -2.4347 -2.4323 -2.4323 -2.4202 -2.4202 -2.4194 -2.4194 -2.4168 -2.4168 -2.4159 -2.4159 -1.6955 -1.6955 -1.6925 -1.6925 -1.6826 -1.6826 -1.6791 -1.6791 -1.6545 -1.6545 -1.6536 -1.6536 -1.6434 -1.6434 -1.6424 -1.6424 -1.5943 -1.5943 -1.5930 -1.5930 -1.5874 -1.5874 -1.5853 -1.5853 -1.5622 -1.5622 -1.5587 -1.5587 -1.5397 -1.5397 -1.5367 -1.5367 -1.5226 -1.5226 -1.5211 -1.5211 -1.5140 -1.5140 -1.5120 -1.5120 -1.4856 -1.4856 -1.4848 -1.4848 -1.4706 -1.4706 -1.4701 -1.4701 5.9401 5.9401 6.0013 6.0013 6.2481 6.2481 6.3273 6.3273 7.1105 7.1105 7.1267 7.1267 7.2568 7.2568 7.2683 7.2683 8.4705 8.4705 8.5245 8.5245 8.5587 8.5587 8.5963 8.5963 8.6173 8.6173 8.6706 8.6706 8.8006 8.8006 8.9067 8.9067 9.0282 9.0282 9.0626 9.0626 9.0996 9.0996 9.1110 9.1110 9.1751 9.1751 9.2084 9.2084 9.2979 9.2979 9.3138 9.3138 9.3593 9.3593 9.4032 9.4032 9.6063 9.6063 9.6725 9.6725 9.9317 9.9317 9.9801 9.9801 10.0599 10.0599 10.1852 10.1852 10.3579 10.3579 10.3989 10.3989 10.4686 10.4686 10.5101 10.5101 10.5558 10.5558 10.6056 10.6056 10.6717 10.6717 10.6973 10.6973 10.9323 10.9323 10.9487 10.9487 10.9868 10.9868 11.1450 11.1450 11.2241 11.2241 11.3547 11.3547 11.8419 11.8419 11.9120 11.9120 12.2128 12.2128 12.2794 12.2794 12.5075 12.5075 12.5256 12.5256 12.6301 12.6301 12.6867 12.6867 12.8985 12.8985 12.9762 12.9762 13.2357 13.2357 13.3595 13.3595 13.4004 13.4004 13.5486 13.5486 13.7471 13.7471 13.8193 13.8193 13.8854 13.8854 14.0903 14.0903 14.0950 14.0950 14.1465 14.1465 14.3336 14.3336 14.3936 14.3936 14.4353 14.4353 14.5497 14.5497 14.7467 14.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5594 0.5594 0.2509 0.2509 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1483-0.0000 ( 20647 PWs) bands (ev): -66.1286 -66.1286 -66.1286 -66.1286 -66.1286 -66.1286 -66.1285 -66.1285 -36.7482 -36.7482 -36.7481 -36.7481 -36.7473 -36.7473 -36.7472 -36.7472 -32.8816 -32.8816 -32.8815 -32.8815 -32.8804 -32.8804 -32.8803 -32.8803 -32.8259 -32.8259 -32.8257 -32.8257 -32.8247 -32.8247 -32.8246 -32.8246 -2.4739 -2.4739 -2.4732 -2.4732 -2.4677 -2.4677 -2.4659 -2.4659 -2.4580 -2.4580 -2.4548 -2.4548 -2.4504 -2.4504 -2.4475 -2.4475 -2.4414 -2.4414 -2.4406 -2.4406 -2.4329 -2.4329 -2.4311 -2.4311 -2.4221 -2.4221 -2.4216 -2.4216 -2.4184 -2.4184 -2.4181 -2.4181 -1.6888 -1.6888 -1.6852 -1.6852 -1.6819 -1.6819 -1.6783 -1.6783 -1.6559 -1.6559 -1.6550 -1.6550 -1.6498 -1.6498 -1.6492 -1.6492 -1.5991 -1.5991 -1.5968 -1.5968 -1.5890 -1.5890 -1.5871 -1.5871 -1.5628 -1.5628 -1.5586 -1.5586 -1.5365 -1.5365 -1.5348 -1.5348 -1.5228 -1.5228 -1.5216 -1.5216 -1.5131 -1.5131 -1.5107 -1.5107 -1.4868 -1.4868 -1.4862 -1.4862 -1.4682 -1.4682 -1.4677 -1.4677 6.0488 6.0488 6.1343 6.1343 6.1998 6.1998 6.2806 6.2806 6.9182 6.9182 6.9417 6.9417 7.3101 7.3101 7.3256 7.3256 8.4595 8.4595 8.5022 8.5022 8.5502 8.5502 8.6082 8.6082 8.7065 8.7065 8.7956 8.7956 8.8363 8.8363 8.8609 8.8609 8.9335 8.9335 9.0259 9.0259 9.0650 9.0650 9.1253 9.1253 9.2217 9.2217 9.2492 9.2492 9.3276 9.3276 9.4324 9.4324 9.5014 9.5014 9.5771 9.5771 9.6839 9.6839 9.7117 9.7117 9.7543 9.7543 9.9202 9.9202 10.0096 10.0096 10.1066 10.1066 10.2242 10.2242 10.4366 10.4366 10.4578 10.4578 10.4859 10.4859 10.5500 10.5500 10.6243 10.6243 10.7102 10.7102 10.7535 10.7535 10.8661 10.8661 10.8963 10.8963 10.9951 10.9951 11.0252 11.0252 11.2694 11.2694 11.4889 11.4889 11.8233 11.8233 11.8800 11.8800 12.0896 12.0896 12.2710 12.2710 12.4966 12.4966 12.5260 12.5260 12.6004 12.6004 12.6807 12.6807 13.0658 13.0658 13.0988 13.0988 13.2215 13.2215 13.2494 13.2494 13.4131 13.4131 13.4444 13.4444 13.6724 13.6724 13.6929 13.6929 13.7134 13.7134 13.8887 13.8887 14.1117 14.1117 14.1967 14.1967 14.2317 14.2317 14.2706 14.2706 14.3906 14.3906 14.5503 14.5503 14.5983 14.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7388 0.7388 0.2455 0.2455 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1483 0.0646 ( 20682 PWs) bands (ev): -66.1287 -66.1287 -66.1286 -66.1286 -66.1286 -66.1286 -66.1285 -66.1285 -36.7482 -36.7482 -36.7481 -36.7481 -36.7473 -36.7473 -36.7472 -36.7472 -32.8816 -32.8816 -32.8815 -32.8815 -32.8804 -32.8804 -32.8803 -32.8803 -32.8259 -32.8259 -32.8257 -32.8257 -32.8247 -32.8247 -32.8246 -32.8246 -2.4737 -2.4737 -2.4734 -2.4734 -2.4675 -2.4675 -2.4663 -2.4663 -2.4573 -2.4573 -2.4558 -2.4558 -2.4495 -2.4495 -2.4480 -2.4480 -2.4414 -2.4414 -2.4410 -2.4410 -2.4327 -2.4327 -2.4312 -2.4312 -2.4222 -2.4222 -2.4215 -2.4215 -2.4186 -2.4186 -2.4180 -2.4180 -1.6882 -1.6882 -1.6866 -1.6866 -1.6807 -1.6807 -1.6789 -1.6789 -1.6557 -1.6557 -1.6552 -1.6552 -1.6498 -1.6498 -1.6494 -1.6494 -1.5986 -1.5986 -1.5974 -1.5974 -1.5886 -1.5886 -1.5875 -1.5875 -1.5619 -1.5619 -1.5598 -1.5598 -1.5361 -1.5361 -1.5351 -1.5351 -1.5226 -1.5226 -1.5218 -1.5218 -1.5126 -1.5126 -1.5114 -1.5114 -1.4868 -1.4868 -1.4863 -1.4863 -1.4682 -1.4682 -1.4678 -1.4678 6.0637 6.0637 6.1022 6.1022 6.2306 6.2306 6.2667 6.2667 6.9233 6.9233 6.9355 6.9355 7.3149 7.3149 7.3236 7.3236 8.4649 8.4649 8.4858 8.4858 8.5583 8.5583 8.5878 8.5878 8.7289 8.7289 8.7828 8.7828 8.8549 8.8549 8.8748 8.8748 8.9355 8.9355 9.0023 9.0023 9.0602 9.0602 9.1236 9.1236 9.2308 9.2308 9.2587 9.2587 9.3367 9.3367 9.4039 9.4039 9.5208 9.5208 9.5695 9.5695 9.6522 9.6522 9.6814 9.6814 9.7875 9.7875 9.8668 9.8668 10.0727 10.0727 10.1519 10.1519 10.2431 10.2431 10.3973 10.3973 10.4748 10.4748 10.5295 10.5295 10.5640 10.5640 10.6115 10.6115 10.6820 10.6820 10.7436 10.7436 10.7967 10.7967 10.8766 10.8766 11.0518 11.0518 11.1107 11.1107 11.2405 11.2405 11.4031 11.4031 11.7748 11.7748 11.8768 11.8768 12.1736 12.1736 12.2614 12.2614 12.4396 12.4396 12.5121 12.5121 12.6251 12.6251 12.7171 12.7171 12.9785 12.9785 13.0652 13.0652 13.3010 13.3010 13.3334 13.3334 13.4253 13.4253 13.5548 13.5548 13.5989 13.5989 13.6718 13.6718 13.7952 13.7952 13.9083 13.9083 14.0702 14.0702 14.1258 14.1258 14.1614 14.1614 14.2625 14.2625 14.4152 14.4152 14.4705 14.4705 14.6926 14.6926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.4745 0.4745 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5107 ev ! total energy = -2126.10391929 Ry Harris-Foulkes estimate = -2126.10391929 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -886.82912610 Ry hartree contribution = 598.40754077 Ry xc contribution = -554.12928014 Ry ewald contribution = -1283.55212896 Ry smearing contrib. (-TS) = -0.00092486 Ry convergence has been achieved in 17 iterations Writing output data file Zr5xIn2Rhx2.save init_run : 18.43s CPU 13.71s WALL ( 1 calls) electrons : 771.77s CPU 630.33s WALL ( 1 calls) Called by init_run: wfcinit : 15.83s CPU 11.95s WALL ( 1 calls) potinit : 0.32s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 627.87s CPU 552.12s WALL ( 17 calls) sum_band : 124.91s CPU 66.76s WALL ( 17 calls) v_of_rho : 0.67s CPU 0.34s WALL ( 18 calls) v_h : 0.06s CPU 0.02s WALL ( 18 calls) v_xc : 0.62s CPU 0.31s WALL ( 18 calls) newd : 18.05s CPU 10.79s WALL ( 18 calls) mix_rho : 0.58s CPU 0.30s WALL ( 17 calls) Called by c_bands: init_us_2 : 2.81s CPU 1.48s WALL ( 420 calls) cegterg : 592.51s CPU 533.59s WALL ( 204 calls) Called by sum_band: sum_band:bec : 11.18s CPU 5.66s WALL ( 204 calls) addusdens : 11.12s CPU 7.63s WALL ( 17 calls) Called by *egterg: h_psi : 268.90s CPU 209.34s WALL ( 1180 calls) s_psi : 39.33s CPU 39.22s WALL ( 1180 calls) g_psi : 0.78s CPU 0.91s WALL ( 964 calls) cdiaghg : 182.20s CPU 185.08s WALL ( 1168 calls) cegterg:over : 38.02s CPU 38.00s WALL ( 964 calls) cegterg:upda : 31.36s CPU 31.98s WALL ( 964 calls) cegterg:last : 16.18s CPU 16.24s WALL ( 224 calls) cdiaghg:chol : 12.60s CPU 12.76s WALL ( 1168 calls) cdiaghg:inve : 9.58s CPU 9.73s WALL ( 1168 calls) cdiaghg:para : 19.58s CPU 19.91s WALL ( 2336 calls) Called by h_psi: h_psi:vloc : 190.76s CPU 131.70s WALL ( 1180 calls) h_psi:vnl : 75.08s CPU 75.32s WALL ( 1180 calls) add_vuspsi : 37.55s CPU 37.78s WALL ( 1180 calls) General routines calbec : 75.68s CPU 56.97s WALL ( 1384 calls) fft : 1.89s CPU 0.96s WALL ( 542 calls) ffts : 0.26s CPU 0.13s WALL ( 140 calls) fftw : 226.25s CPU 145.74s WALL ( 678028 calls) interpolate : 0.56s CPU 0.29s WALL ( 140 calls) Parallel routines fft_scatter : 91.43s CPU 66.68s WALL ( 678710 calls) PWSCF : 13m20.99s CPU 11m 2.52s WALL This run was terminated on: 20: 1: 0 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=