Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:50:57 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Sn.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 40 11 3696 1730 245 Max 67 41 12 3705 1750 251 Sum 4819 2917 805 266477 125297 17853 bravais-lattice index = 14 lattice parameter (alat) = 13.8744 a.u. unit-cell volume = 2273.9074 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 210.00 number of Kohn-Sham states= 252 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)= 13.874368 celldm(2)= 1.000000 celldm(3)= 0.983111 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.983111 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.017179 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sn 14.00 118.71000 Sn( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops. (no 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4915554 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4915554 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4915554 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4915554 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4915554 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4915554 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3390598), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.3390598), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.3390598), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 266477 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 125297 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.71 Mb ( 444, 252) NL pseudopotentials 1.71 Mb ( 222, 504) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3703) G-vector shells 0.01 Mb ( 1754) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.83 Mb ( 444, 1008) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 3.88 Mb ( 504, 2, 252) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 209.97749, renormalised to 210.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 11.5 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 17.9 secs total energy = -2393.00595022 Ry Harris-Foulkes estimate = -2396.93791828 Ry estimated scf accuracy < 4.66495793 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 5.5 total cpu time spent up to now is 37.0 secs total energy = -2384.37318609 Ry Harris-Foulkes estimate = -2407.08080224 Ry estimated scf accuracy < 110.42507734 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 4.5 total cpu time spent up to now is 53.9 secs total energy = -2396.12528865 Ry Harris-Foulkes estimate = -2396.37129450 Ry estimated scf accuracy < 1.10042607 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.0 secs total energy = -2396.13173974 Ry Harris-Foulkes estimate = -2396.20207233 Ry estimated scf accuracy < 0.54820278 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 72.1 secs total energy = -2396.07414877 Ry Harris-Foulkes estimate = -2396.17475650 Ry estimated scf accuracy < 0.40943208 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 82.0 secs total energy = -2396.11256955 Ry Harris-Foulkes estimate = -2396.11936922 Ry estimated scf accuracy < 0.02042145 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-06, avg # of iterations = 5.2 total cpu time spent up to now is 99.4 secs total energy = -2396.11958623 Ry Harris-Foulkes estimate = -2396.12104773 Ry estimated scf accuracy < 0.00588768 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 2.0 total cpu time spent up to now is 108.7 secs total energy = -2396.11987361 Ry Harris-Foulkes estimate = -2396.12007505 Ry estimated scf accuracy < 0.00053620 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 4.2 total cpu time spent up to now is 121.6 secs total energy = -2396.12003068 Ry Harris-Foulkes estimate = -2396.12004633 Ry estimated scf accuracy < 0.00007370 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-08, avg # of iterations = 2.2 total cpu time spent up to now is 131.4 secs total energy = -2396.12002768 Ry Harris-Foulkes estimate = -2396.12003698 Ry estimated scf accuracy < 0.00002682 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 142.5 secs total energy = -2396.12003274 Ry Harris-Foulkes estimate = -2396.12003296 Ry estimated scf accuracy < 0.00000086 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 3.5 total cpu time spent up to now is 155.0 secs total energy = -2396.12003290 Ry Harris-Foulkes estimate = -2396.12003292 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 4.0 total cpu time spent up to now is 167.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15645 PWs) bands (ev): -63.6797 -63.6797 -63.6791 -63.6791 -63.5289 -63.5289 -63.5286 -63.5286 -63.5265 -63.5265 -63.5263 -63.5263 -34.3132 -34.3132 -34.3098 -34.3098 -34.1425 -34.1425 -34.1415 -34.1415 -34.1342 -34.1342 -34.1329 -34.1329 -30.4282 -30.4282 -30.4249 -30.4249 -30.4235 -30.4235 -30.4162 -30.4162 -30.2680 -30.2680 -30.2656 -30.2656 -30.2638 -30.2638 -30.2624 -30.2624 -30.2304 -30.2304 -30.2288 -30.2288 -30.2021 -30.2021 -30.2003 -30.2003 -7.1350 -7.1350 -7.1313 -7.1313 -7.1195 -7.1195 -7.1155 -7.1155 -7.1131 -7.1131 -7.1079 -7.1079 -7.0949 -7.0949 -7.0908 -7.0908 -7.0905 -7.0905 -7.0904 -7.0904 -7.0860 -7.0860 -7.0851 -7.0851 -6.1271 -6.1271 -6.1138 -6.1138 -6.1117 -6.1117 -6.1031 -6.1031 -6.1004 -6.1004 -6.0963 -6.0963 -6.0818 -6.0818 -6.0793 -6.0793 -6.0738 -6.0738 -6.0661 -6.0661 -6.0640 -6.0640 -6.0613 -6.0613 -6.0561 -6.0561 -6.0507 -6.0507 -6.0454 -6.0454 -6.0436 -6.0436 -6.0400 -6.0400 -6.0328 -6.0328 4.2913 4.2913 6.4353 6.4353 6.5265 6.5265 6.5267 6.5267 7.1706 7.1706 7.1924 7.1924 8.9410 8.9410 9.1786 9.1786 10.0090 10.0090 10.0723 10.0723 10.2032 10.2032 10.2500 10.2500 10.5612 10.5612 10.7432 10.7432 10.9158 10.9158 11.0128 11.0128 11.0829 11.0829 11.0890 11.0890 11.1208 11.1208 11.1384 11.1384 11.2654 11.2654 11.3005 11.3005 11.4627 11.4627 11.5004 11.5004 11.5063 11.5063 11.5781 11.5781 11.7009 11.7009 11.8470 11.8470 12.0892 12.0892 12.1308 12.1308 12.2172 12.2172 12.3315 12.3315 12.3709 12.3709 12.4224 12.4224 12.5022 12.5022 12.5723 12.5723 12.5976 12.5976 12.7600 12.7600 12.8254 12.8254 12.9412 12.9412 12.9711 12.9711 13.4174 13.4174 13.4404 13.4404 13.4701 13.4701 13.5867 13.5867 13.7288 13.7288 14.1837 14.1837 14.2160 14.2160 14.4365 14.4365 14.4738 14.4738 14.6582 14.6582 14.9797 14.9797 15.4664 15.4664 15.5132 15.5132 15.8086 15.8086 15.8600 15.8600 16.0606 16.0606 16.1033 16.1033 16.1197 16.1197 16.1275 16.1275 16.1371 16.1371 16.3658 16.3658 16.5185 16.5185 16.5359 16.5359 16.7836 16.7836 16.8061 16.8061 16.8952 16.8952 16.9219 16.9219 17.5090 17.5090 17.5290 17.5290 17.6270 17.6270 17.6376 17.6376 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3391 ( 15692 PWs) bands (ev): -63.6796 -63.6796 -63.6793 -63.6793 -63.5288 -63.5288 -63.5287 -63.5287 -63.5265 -63.5265 -63.5264 -63.5264 -34.3124 -34.3124 -34.3106 -34.3106 -34.1421 -34.1421 -34.1417 -34.1417 -34.1340 -34.1340 -34.1334 -34.1334 -30.4252 -30.4252 -30.4246 -30.4245 -30.4239 -30.4238 -30.4192 -30.4192 -30.2674 -30.2673 -30.2662 -30.2661 -30.2635 -30.2635 -30.2628 -30.2628 -30.2294 -30.2294 -30.2286 -30.2286 -30.2023 -30.2023 -30.2014 -30.2014 -7.1294 -7.1294 -7.1281 -7.1253 -7.1210 -7.1191 -7.1191 -7.1163 -7.1155 -7.1155 -7.1103 -7.1103 -7.0969 -7.0935 -7.0917 -7.0910 -7.0910 -7.0908 -7.0908 -7.0900 -7.0854 -7.0854 -7.0850 -7.0850 -6.1195 -6.1195 -6.1117 -6.1117 -6.1059 -6.1050 -6.0982 -6.0982 -6.0971 -6.0955 -6.0955 -6.0951 -6.0838 -6.0838 -6.0805 -6.0805 -6.0749 -6.0749 -6.0731 -6.0731 -6.0681 -6.0673 -6.0656 -6.0631 -6.0580 -6.0580 -6.0525 -6.0525 -6.0486 -6.0468 -6.0431 -6.0431 -6.0412 -6.0412 -6.0403 -6.0382 4.6405 4.6405 5.5948 5.5948 6.6653 6.6653 6.6662 6.6723 6.9839 6.9839 6.9952 7.0019 9.4896 9.4896 10.0062 10.0062 10.0440 10.0869 10.0976 10.1281 10.1281 10.1481 10.1546 10.1546 10.2529 10.2529 10.7516 10.7516 10.9984 11.0701 11.0751 11.0751 11.0753 11.1422 11.1422 11.1543 11.1543 11.1667 11.1983 11.1983 11.3320 11.3320 11.3344 11.4323 11.4377 11.4830 11.4830 11.5049 11.6276 11.6276 11.7554 11.8008 11.8008 11.8212 11.8673 11.8673 12.0217 12.0694 12.1906 12.1912 12.1912 12.2591 12.2816 12.2816 12.2947 12.3381 12.3457 12.3457 12.4510 12.4510 12.5017 12.5131 12.5941 12.5941 12.6889 12.7418 12.7702 12.7702 12.7858 12.7944 12.7944 12.9017 12.9017 12.9578 13.2226 13.2306 13.2306 13.3377 13.4590 13.4590 14.2431 14.2431 14.2914 14.3026 14.3026 14.3197 14.4984 14.4984 14.6024 14.6024 14.6203 14.6630 15.1442 15.1442 15.4333 15.4333 15.4359 15.4542 15.5635 15.5635 15.5682 15.6219 15.8086 15.8086 15.8940 15.8940 15.9832 15.9832 15.9955 16.0184 16.0184 16.0360 16.0870 16.1011 16.1011 16.1164 16.2390 16.2390 16.6178 16.6178 16.6442 16.6442 16.8302 16.8860 16.8872 16.8872 17.1610 17.1610 17.1837 17.1978 17.3683 17.3683 17.4684 17.4684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 15638 PWs) bands (ev): -63.6797 -63.6797 -63.6792 -63.6792 -63.5288 -63.5288 -63.5287 -63.5287 -63.5264 -63.5264 -63.5264 -63.5264 -34.3132 -34.3132 -34.3098 -34.3098 -34.1423 -34.1423 -34.1417 -34.1417 -34.1339 -34.1339 -34.1332 -34.1332 -30.4282 -30.4282 -30.4249 -30.4249 -30.4235 -30.4235 -30.4162 -30.4162 -30.2675 -30.2675 -30.2661 -30.2661 -30.2635 -30.2635 -30.2627 -30.2627 -30.2301 -30.2301 -30.2292 -30.2292 -30.2017 -30.2017 -30.2007 -30.2007 -7.1343 -7.1343 -7.1325 -7.1325 -7.1196 -7.1196 -7.1155 -7.1155 -7.1134 -7.1131 -7.1103 -7.1099 -7.0956 -7.0952 -7.0936 -7.0929 -7.0913 -7.0910 -7.0883 -7.0865 -7.0859 -7.0847 -7.0825 -7.0825 -6.1266 -6.1266 -6.1157 -6.1156 -6.1099 -6.1097 -6.1054 -6.1052 -6.1006 -6.1004 -6.0983 -6.0983 -6.0842 -6.0835 -6.0813 -6.0807 -6.0755 -6.0753 -6.0648 -6.0646 -6.0643 -6.0641 -6.0607 -6.0607 -6.0567 -6.0561 -6.0467 -6.0465 -6.0463 -6.0451 -6.0426 -6.0419 -6.0370 -6.0368 -6.0321 -6.0321 4.6398 4.6399 5.9869 5.9889 6.3954 6.3980 6.4753 6.4754 7.1234 7.1265 7.1777 7.1808 9.1110 9.1182 9.2400 9.2412 9.6838 9.6856 10.0682 10.0930 10.1464 10.1658 10.2087 10.2253 10.3330 10.3471 10.3769 10.3804 10.8966 10.9008 10.9896 11.0025 11.0820 11.1320 11.2027 11.2450 11.2853 11.2958 11.4700 11.5006 11.5322 11.5491 11.5758 11.5765 11.6194 11.6503 11.6717 11.7059 11.7090 11.7458 11.8011 11.8341 11.8570 11.8628 11.8834 11.8894 11.9520 11.9556 12.0418 12.0811 12.1084 12.1280 12.2490 12.2858 12.3156 12.3448 12.3472 12.3771 12.4985 12.5227 12.6081 12.6704 12.7260 12.7372 12.7736 12.7895 12.9548 12.9623 13.0025 13.0291 13.1650 13.1693 13.3107 13.3117 13.4472 13.4593 13.4672 13.4979 13.6383 13.6745 13.7249 13.7445 13.8309 13.8454 13.9145 13.9290 14.1281 14.1577 14.3335 14.3339 14.4036 14.4121 15.0519 15.0569 15.1102 15.1354 15.2096 15.2548 15.3959 15.4563 15.7877 15.8077 15.8423 15.8588 15.9780 15.9842 16.0668 16.0722 16.2253 16.2294 16.2462 16.2718 16.3367 16.3838 16.4692 16.4803 16.6703 16.6716 16.7029 16.7049 16.8253 16.8277 17.0900 17.0975 17.1796 17.1860 17.4396 17.4510 17.4579 17.5033 17.6023 17.6230 17.6499 17.6697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3391 ( 15662 PWs) bands (ev): -63.6796 -63.6796 -63.6793 -63.6793 -63.5288 -63.5288 -63.5287 -63.5287 -63.5264 -63.5264 -63.5264 -63.5264 -34.3124 -34.3124 -34.3107 -34.3106 -34.1421 -34.1420 -34.1418 -34.1417 -34.1340 -34.1339 -34.1335 -34.1334 -30.4252 -30.4252 -30.4246 -30.4245 -30.4239 -30.4238 -30.4192 -30.4192 -30.2671 -30.2670 -30.2664 -30.2664 -30.2634 -30.2634 -30.2630 -30.2630 -30.2294 -30.2292 -30.2288 -30.2287 -30.2022 -30.2020 -30.2016 -30.2014 -7.1296 -7.1282 -7.1281 -7.1262 -7.1212 -7.1189 -7.1182 -7.1164 -7.1160 -7.1160 -7.1119 -7.1117 -7.0976 -7.0953 -7.0941 -7.0933 -7.0906 -7.0900 -7.0887 -7.0881 -7.0852 -7.0839 -7.0836 -7.0827 -6.1199 -6.1191 -6.1110 -6.1104 -6.1073 -6.1062 -6.1007 -6.0996 -6.0983 -6.0957 -6.0952 -6.0949 -6.0850 -6.0848 -6.0833 -6.0816 -6.0758 -6.0753 -6.0714 -6.0710 -6.0674 -6.0668 -6.0667 -6.0637 -6.0591 -6.0587 -6.0542 -6.0540 -6.0448 -6.0439 -6.0413 -6.0408 -6.0394 -6.0388 -6.0379 -6.0372 4.9587 4.9591 5.8032 5.8044 6.2053 6.2086 6.5509 6.5566 6.7472 6.7521 6.9327 6.9406 9.4337 9.4446 9.8268 9.8351 9.8659 9.8686 10.1587 10.2068 10.2876 10.3085 10.3449 10.3665 10.3965 10.4092 10.6796 10.7294 10.8919 10.9438 10.9531 10.9786 11.0425 11.0726 11.1569 11.1707 11.2130 11.2272 11.2968 11.3285 11.4089 11.4370 11.4939 11.4992 11.5864 11.6267 11.6527 11.6784 11.7345 11.7653 11.7824 11.8130 11.8450 11.9130 11.9439 11.9698 11.9740 12.0071 12.0621 12.0875 12.1120 12.1407 12.1671 12.1956 12.2169 12.2557 12.2922 12.3180 12.4600 12.4795 12.5138 12.5335 12.5916 12.6278 12.7026 12.7209 12.7559 12.7816 12.8515 12.8680 13.1121 13.1642 13.2248 13.2637 13.3708 13.3835 13.4510 13.4730 13.5629 13.6182 13.6601 13.7224 13.7865 13.8026 13.9918 14.0211 14.0472 14.0889 14.3626 14.4432 14.8334 14.8558 14.9047 14.9149 15.2200 15.2297 15.4364 15.4588 15.5655 15.5867 15.6350 15.6749 15.7554 15.7667 15.9658 15.9800 16.0256 16.0372 16.0800 16.0941 16.2058 16.2227 16.3616 16.3709 16.5486 16.5650 16.6547 16.6733 16.6866 16.7125 16.7990 16.8027 16.9486 16.9663 17.0002 17.0074 17.1961 17.2024 17.3333 17.3357 17.5066 17.5587 17.6354 17.6706 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 0.8234 0.4744 0.0241 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 15678 PWs) bands (ev): -63.6797 -63.6797 -63.6792 -63.6792 -63.5288 -63.5288 -63.5288 -63.5288 -63.5264 -63.5264 -63.5264 -63.5264 -34.3132 -34.3132 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11.0417 11.1173 11.1173 11.1293 11.1293 11.3094 11.3094 11.4291 11.4291 11.6067 11.6067 11.6461 11.6461 11.7263 11.7263 11.7300 11.7300 11.7570 11.7570 11.7909 11.7909 11.8655 11.8655 11.9024 11.9024 11.9450 11.9450 11.9619 11.9619 12.0926 12.0926 12.2575 12.2575 12.2644 12.2644 12.3542 12.3542 12.3645 12.3645 12.4368 12.4368 12.4914 12.4914 12.5967 12.5967 12.7014 12.7014 12.7317 12.7317 12.8342 12.8342 12.9256 12.9256 13.3656 13.3656 13.6697 13.6697 13.7727 13.7727 13.7848 13.7848 13.9040 13.9040 13.9558 13.9558 14.0496 14.0496 14.0566 14.0566 14.1123 14.1123 14.1654 14.1654 14.9604 14.9604 15.0034 15.0034 15.3105 15.3105 15.3602 15.3602 15.5238 15.5238 15.5728 15.5728 15.5822 15.5822 15.8417 15.8417 15.8419 15.8419 16.1895 16.1895 16.6450 16.6450 16.6735 16.6735 16.9836 16.9836 16.9918 16.9918 17.1938 17.1938 17.2297 17.2297 17.4007 17.4007 17.4499 17.4499 17.5432 17.5432 17.6010 17.6010 17.6305 17.6305 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.3391 ( 15648 PWs) bands (ev): -63.6796 -63.6796 -63.6793 -63.6793 -63.5287 -63.5287 -63.5287 -63.5287 -63.5264 -63.5264 -63.5264 -63.5264 -34.3124 -34.3124 -34.3107 -34.3107 -34.1421 -34.1419 -34.1419 -34.1417 -34.1339 -34.1337 -34.1337 -34.1335 -30.4252 -30.4252 -30.4246 -30.4245 -30.4239 -30.4238 -30.4192 -30.4192 -30.2667 -30.2667 -30.2667 -30.2667 -30.2632 -30.2632 -30.2632 -30.2632 -30.2294 -30.2290 -30.2290 -30.2287 -30.2021 -30.2018 -30.2018 -30.2015 -7.1301 -7.1274 -7.1274 -7.1272 -7.1212 -7.1183 -7.1183 -7.1165 -7.1165 -7.1161 -7.1125 -7.1125 -7.0978 -7.0958 -7.0951 -7.0941 -7.0900 -7.0900 -7.0873 -7.0873 -7.0847 -7.0847 -7.0824 -7.0824 -6.1195 -6.1195 -6.1102 -6.1102 -6.1083 -6.1065 -6.1007 -6.0999 -6.0999 -6.0957 -6.0954 -6.0954 -6.0857 -6.0857 -6.0833 -6.0833 -6.0760 -6.0760 -6.0700 -6.0700 -6.0676 -6.0672 -6.0665 -6.0642 -6.0590 -6.0590 -6.0548 -6.0548 -6.0426 -6.0423 -6.0408 -6.0408 -6.0374 -6.0373 -6.0373 -6.0369 5.2165 5.2165 5.9486 5.9486 6.1626 6.1626 6.1669 6.1723 6.7396 6.7396 6.7436 6.7512 9.8111 9.8363 9.8469 9.8469 9.9177 9.9177 9.9828 10.0300 10.0603 10.0603 10.1631 10.1631 10.5766 10.6215 10.6215 10.6283 10.7362 10.7362 11.1240 11.1240 11.1359 11.1540 11.2839 11.2839 11.3526 11.3526 11.4343 11.4521 11.4642 11.4642 11.5195 11.5195 11.5214 11.5756 11.5756 11.5916 11.7588 11.8028 11.8028 11.8389 11.9207 11.9207 11.9740 12.0262 12.0262 12.0664 12.0664 12.0717 12.1592 12.1592 12.2404 12.2404 12.3054 12.3299 12.3669 12.3669 12.3885 12.4245 12.4245 12.4344 12.5528 12.5528 12.7319 12.7548 12.8085 12.8085 12.8556 12.8556 12.9268 12.9268 12.9681 13.0010 13.2937 13.3018 13.3098 13.3098 13.7327 13.8064 13.8064 13.8381 13.8381 13.8392 13.8725 13.8725 14.1028 14.1028 14.3129 14.3129 14.7313 14.7323 14.7323 14.7543 15.3773 15.3773 15.3944 15.4306 15.5575 15.5575 15.7674 15.7674 15.8066 15.8320 15.9163 15.9163 15.9649 15.9649 15.9650 15.9992 16.4896 16.4896 16.5205 16.5205 16.5221 16.5285 16.7693 16.7693 16.8333 16.8333 16.8681 16.8812 17.0509 17.0528 17.0629 17.0629 17.2548 17.2663 17.2663 17.2716 17.2949 17.2949 17.6867 17.6867 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 0.9999 0.9999 0.9999 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.8544 ev ! total energy = -2396.12003291 Ry Harris-Foulkes estimate = -2396.12003291 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -994.72046794 Ry hartree contribution = 639.22673601 Ry xc contribution = -506.98264593 Ry ewald contribution = -1533.64305977 Ry smearing contrib. (-TS) = -0.00059528 Ry convergence has been achieved in 13 iterations Writing output data file ZrSnRh.save init_run : 7.24s CPU 5.01s WALL ( 1 calls) electrons : 207.69s CPU 159.54s WALL ( 1 calls) Called by init_run: wfcinit : 5.34s CPU 3.83s WALL ( 1 calls) potinit : 0.25s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 158.96s CPU 133.32s WALL ( 13 calls) sum_band : 38.10s CPU 20.46s WALL ( 13 calls) v_of_rho : 0.52s CPU 0.27s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.48s CPU 0.25s WALL ( 14 calls) newd : 9.72s CPU 5.19s WALL ( 14 calls) mix_rho : 0.57s CPU 0.30s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.19s WALL ( 162 calls) cegterg : 153.74s CPU 130.57s WALL ( 78 calls) Called by sum_band: sum_band:bec : 4.25s CPU 2.17s WALL ( 78 calls) addusdens : 2.60s CPU 1.72s WALL ( 13 calls) Called by *egterg: h_psi : 93.92s CPU 70.07s WALL ( 342 calls) s_psi : 8.32s CPU 8.30s WALL ( 342 calls) g_psi : 0.11s CPU 0.09s WALL ( 258 calls) cdiaghg : 38.91s CPU 39.16s WALL ( 336 calls) cegterg:over : 6.30s CPU 6.23s WALL ( 258 calls) cegterg:upda : 4.40s CPU 4.39s WALL ( 258 calls) cegterg:last : 1.92s CPU 1.92s WALL ( 78 calls) cdiaghg:chol : 1.94s CPU 2.01s WALL ( 336 calls) cdiaghg:inve : 1.69s CPU 1.66s WALL ( 336 calls) cdiaghg:para : 3.50s CPU 3.54s WALL ( 672 calls) Called by h_psi: h_psi:vloc : 78.41s CPU 55.22s WALL ( 342 calls) h_psi:vnl : 15.19s CPU 14.62s WALL ( 342 calls) add_vuspsi : 7.28s CPU 7.24s WALL ( 342 calls) General routines calbec : 14.76s CPU 10.88s WALL ( 420 calls) fft : 1.58s CPU 0.82s WALL ( 418 calls) ffts : 0.21s CPU 0.12s WALL ( 108 calls) fftw : 95.68s CPU 63.68s WALL ( 246892 calls) interpolate : 0.55s CPU 0.28s WALL ( 108 calls) Parallel routines fft_scatter : 64.02s CPU 45.06s WALL ( 247418 calls) PWSCF : 3m42.33s CPU 2m54.11s WALL This run was terminated on: 6:53:51 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=