Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:58:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 21 5 3269 839 119 Max 52 22 6 3280 861 130 Sum 3691 1513 427 235601 61157 9035 bravais-lattice index = 14 lattice parameter (alat) = 8.3148 a.u. unit-cell volume = 1549.0738 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.314794 celldm(2)= 1.555000 celldm(3)= 1.732955 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.555000 0.000000 ) a(3) = ( 0.000000 0.000000 1.732955 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.643087 -0.000000 ) b(3) = ( 0.000000 0.000000 0.577049 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ga 13.00 69.72300 Ga( 1.00) Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7775000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8664773 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7775000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8664773 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7775000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8664773 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7775000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8664773 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 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 0.1923497), wk = 0.0444444 k( 3) = ( 0.0000000 0.2143623 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2143623 0.1923497), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1923497), wk = 0.0888889 k( 7) = ( 0.2000000 0.2143623 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2143623 0.1923497), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1923497), wk = 0.0888889 k( 11) = ( 0.4000000 0.2143623 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2143623 0.1923497), 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: 235601 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 61157 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 218, 164) NL pseudopotentials 0.68 Mb ( 109, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3271) G-vector shells 0.01 Mb ( 1632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 218, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 135.97218, renormalised to 136.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 2.3 total cpu time spent up to now is 21.9 secs total energy = -1279.28639266 Ry Harris-Foulkes estimate = -1279.92382845 Ry estimated scf accuracy < 0.89931804 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 4.1 total cpu time spent up to now is 32.9 secs total energy = -1279.28087646 Ry Harris-Foulkes estimate = -1280.34948829 Ry estimated scf accuracy < 2.61904278 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 3.1 total cpu time spent up to now is 41.9 secs total energy = -1279.71809848 Ry Harris-Foulkes estimate = -1279.72413080 Ry estimated scf accuracy < 0.01360461 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 5.9 total cpu time spent up to now is 57.8 secs total energy = -1279.72767932 Ry Harris-Foulkes estimate = -1279.73010832 Ry estimated scf accuracy < 0.00455096 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 2.0 total cpu time spent up to now is 66.2 secs total energy = -1279.72856288 Ry Harris-Foulkes estimate = -1279.72874100 Ry estimated scf accuracy < 0.00037434 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 3.0 total cpu time spent up to now is 74.8 secs total energy = -1279.72864439 Ry Harris-Foulkes estimate = -1279.72868530 Ry estimated scf accuracy < 0.00007468 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-08, avg # of iterations = 3.0 total cpu time spent up to now is 84.2 secs total energy = -1279.72866952 Ry Harris-Foulkes estimate = -1279.72867456 Ry estimated scf accuracy < 0.00001222 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 92.1 secs total energy = -1279.72867192 Ry Harris-Foulkes estimate = -1279.72867197 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 104.6 secs total energy = -1279.72867207 Ry Harris-Foulkes estimate = -1279.72867207 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 112.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7673 PWs) bands (ev): -28.7851 -28.7851 -28.7708 -28.7708 -28.7546 -28.7546 -28.7418 -28.7418 -9.8779 -9.8779 -9.8412 -9.8412 -9.8007 -9.8007 -9.7369 -9.7369 -8.5272 -8.5272 -8.5010 -8.5010 -8.4611 -8.4611 -8.3979 -8.3979 -8.3396 -8.3396 -8.3056 -8.3056 -8.2588 -8.2588 -8.2435 -8.2435 -1.1664 -1.1664 -1.1571 -1.1571 -1.1561 -1.1561 -1.1529 -1.1529 -1.1414 -1.1414 -1.1399 -1.1399 -1.1305 -1.1305 -1.1193 -1.1193 -0.7224 -0.7224 -0.7135 -0.7135 -0.7134 -0.7134 -0.7079 -0.7079 -0.6979 -0.6979 -0.6915 -0.6915 -0.6817 -0.6817 -0.6803 -0.6803 -0.6719 -0.6719 -0.6699 -0.6699 -0.6620 -0.6620 -0.6545 -0.6545 4.2257 4.2257 5.9683 5.9683 6.5508 6.5508 6.6960 6.6960 8.2011 8.2011 8.5892 8.5892 8.8814 8.8814 8.9558 8.9558 9.1743 9.1743 9.1917 9.1917 9.4464 9.4464 9.5735 9.5735 9.6688 9.6688 9.7819 9.7819 9.9146 9.9146 9.9556 9.9556 10.0301 10.0301 10.0661 10.0661 10.3145 10.3145 10.4631 10.4631 10.5013 10.5013 10.5816 10.5816 10.8293 10.8293 10.9781 10.9781 11.0466 11.0466 11.2943 11.2943 11.6491 11.6491 12.6984 12.6984 12.7466 12.7466 13.1104 13.1104 13.2054 13.2054 13.4375 13.4375 14.4142 14.4142 14.8038 14.8038 15.0647 15.0647 15.2272 15.2272 15.6956 15.6956 15.9360 15.9360 16.1080 16.1080 16.3097 16.3097 16.3260 16.3260 16.4812 16.4812 16.7734 16.7734 16.7869 16.7869 16.8197 16.8197 16.8604 16.8604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7628 PWs) bands (ev): -28.7824 -28.7824 -28.7757 -28.7757 -28.7500 -28.7500 -28.7441 -28.7441 -9.8717 -9.8717 -9.8555 -9.8555 -9.7793 -9.7793 -9.7496 -9.7496 -8.5218 -8.5218 -8.5095 -8.5095 -8.4427 -8.4427 -8.4114 -8.4114 -8.3326 -8.3326 -8.3150 -8.3150 -8.2554 -8.2554 -8.2478 -8.2478 -1.1655 -1.1655 -1.1613 -1.1613 -1.1553 -1.1553 -1.1535 -1.1535 -1.1371 -1.1371 -1.1347 -1.1347 -1.1318 -1.1318 -1.1239 -1.1239 -0.7220 -0.7220 -0.7180 -0.7180 -0.7099 -0.7099 -0.7074 -0.7074 -0.6973 -0.6973 -0.6944 -0.6944 -0.6781 -0.6781 -0.6762 -0.6762 -0.6732 -0.6732 -0.6699 -0.6699 -0.6624 -0.6624 -0.6579 -0.6579 4.5510 4.5510 5.3640 5.3640 6.6022 6.6022 6.7026 6.7026 8.5269 8.5269 8.7290 8.7290 8.7898 8.7898 9.0254 9.0254 9.0934 9.0934 9.1789 9.1789 9.2576 9.2576 9.3352 9.3352 9.6538 9.6538 9.8106 9.8106 9.9594 9.9594 9.9859 9.9859 10.0624 10.0624 10.1014 10.1014 10.2829 10.2829 10.3060 10.3060 10.3621 10.3621 10.5603 10.5603 10.8443 10.8443 10.9973 10.9973 11.1194 11.1194 11.8588 11.8588 12.1359 12.1359 12.3987 12.3987 12.9687 12.9687 13.2264 13.2264 13.3273 13.3273 13.7534 13.7534 14.3487 14.3487 14.3633 14.3633 14.8168 14.8168 14.9406 14.9406 15.0263 15.0263 15.3397 15.3397 15.9018 15.9018 16.1745 16.1745 16.2437 16.2437 16.3680 16.3680 16.6991 16.6991 17.0871 17.0871 17.1274 17.1274 17.3435 17.3435 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 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 k = 0.0000 0.2144-0.0000 ( 7619 PWs) bands (ev): -28.7775 -28.7775 -28.7635 -28.7635 -28.7622 -28.7622 -28.7490 -28.7490 -9.8555 -9.8555 -9.8191 -9.8191 -9.8096 -9.8096 -9.7596 -9.7596 -8.4847 -8.4847 -8.4723 -8.4723 -8.4277 -8.4277 -8.4069 -8.4069 -8.3435 -8.3435 -8.3256 -8.3256 -8.3073 -8.3073 -8.2892 -8.2892 -1.1650 -1.1650 -1.1613 -1.1613 -1.1526 -1.1526 -1.1520 -1.1520 -1.1411 -1.1411 -1.1403 -1.1403 -1.1277 -1.1277 -1.1220 -1.1220 -0.7202 -0.7202 -0.7160 -0.7160 -0.7110 -0.7110 -0.7084 -0.7084 -0.6978 -0.6978 -0.6944 -0.6944 -0.6799 -0.6799 -0.6791 -0.6791 -0.6710 -0.6710 -0.6676 -0.6676 -0.6619 -0.6619 -0.6570 -0.6570 4.6036 4.6036 5.4783 5.4783 6.6152 6.6152 6.7286 6.7286 8.2369 8.2369 8.6554 8.6554 8.7135 8.7135 8.8902 8.8902 9.0128 9.0128 9.0757 9.0757 9.4162 9.4162 9.5002 9.5002 9.5594 9.5594 9.6807 9.6807 9.7951 9.7951 9.8731 9.8731 10.0431 10.0431 10.2007 10.2007 10.2833 10.2833 10.3865 10.3865 10.4693 10.4693 10.5505 10.5505 10.8882 10.8882 10.9732 10.9732 11.0098 11.0098 11.2072 11.2072 12.4873 12.4873 12.6835 12.6835 12.9588 12.9588 13.7319 13.7319 14.0123 14.0123 14.2648 14.2648 14.4710 14.4710 14.6736 14.6736 15.0182 15.0182 15.0796 15.0796 15.4061 15.4061 15.6061 15.6061 15.8477 15.8477 16.1256 16.1256 16.2198 16.2198 16.2939 16.2939 16.3497 16.3497 16.4474 16.4474 16.9340 16.9340 17.0860 17.0860 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2144 0.1923 ( 7635 PWs) bands (ev): -28.7754 -28.7754 -28.7699 -28.7699 -28.7560 -28.7560 -28.7509 -28.7509 -9.8496 -9.8496 -9.8348 -9.8348 -9.7902 -9.7902 -9.7687 -9.7687 -8.4793 -8.4793 -8.4722 -8.4722 -8.4220 -8.4220 -8.4097 -8.4097 -8.3451 -8.3451 -8.3387 -8.3387 -8.2993 -8.2993 -8.2923 -8.2923 -1.1639 -1.1639 -1.1618 -1.1618 -1.1545 -1.1545 -1.1536 -1.1536 -1.1376 -1.1376 -1.1361 -1.1361 -1.1292 -1.1292 -1.1254 -1.1254 -0.7195 -0.7195 -0.7173 -0.7173 -0.7101 -0.7101 -0.7086 -0.7086 -0.6972 -0.6972 -0.6954 -0.6954 -0.6775 -0.6775 -0.6767 -0.6767 -0.6719 -0.6719 -0.6702 -0.6702 -0.6615 -0.6615 -0.6588 -0.6588 4.8754 4.8754 5.3941 5.3941 6.3246 6.3246 6.5350 6.5350 8.4498 8.4498 8.5811 8.5811 8.7152 8.7152 8.8148 8.8148 9.0542 9.0542 9.1111 9.1111 9.2710 9.2710 9.3363 9.3363 9.6094 9.6094 9.7019 9.7019 9.8861 9.8861 9.9485 9.9485 10.1125 10.1125 10.1915 10.1915 10.3048 10.3048 10.3982 10.3982 10.4575 10.4575 10.6903 10.6903 10.8223 10.8223 10.9716 10.9716 11.3363 11.3363 11.6516 11.6516 12.2843 12.2843 12.9553 12.9553 13.1649 13.1649 13.3148 13.3148 13.7118 13.7118 13.8532 13.8532 14.2422 14.2422 14.6589 14.6589 14.8081 14.8081 14.9629 14.9629 15.0811 15.0811 15.3777 15.3777 15.8487 15.8487 16.0139 16.0139 16.1743 16.1743 16.3333 16.3333 16.9194 16.9194 16.9937 16.9937 17.3533 17.3534 17.4299 17.4300 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7651 PWs) bands (ev): -28.7831 -28.7831 -28.7715 -28.7715 -28.7529 -28.7529 -28.7426 -28.7426 -9.8759 -9.8759 -9.8460 -9.8460 -9.7991 -9.7991 -9.7479 -9.7479 -8.5247 -8.5247 -8.5123 -8.5123 -8.4471 -8.4471 -8.4013 -8.4013 -8.3568 -8.3568 -8.3275 -8.3275 -8.2573 -8.2573 -8.2472 -8.2472 -1.1642 -1.1642 -1.1584 -1.1584 -1.1564 -1.1564 -1.1524 -1.1524 -1.1404 -1.1404 -1.1390 -1.1390 -1.1322 -1.1322 -1.1231 -1.1231 -0.7210 -0.7210 -0.7146 -0.7146 -0.7110 -0.7110 -0.7058 -0.7058 -0.6979 -0.6979 -0.6920 -0.6920 -0.6847 -0.6847 -0.6781 -0.6781 -0.6739 -0.6739 -0.6675 -0.6675 -0.6645 -0.6645 -0.6592 -0.6592 4.5891 4.5891 6.1391 6.1391 6.5565 6.5565 6.7408 6.7408 8.5513 8.5513 8.7314 8.7314 8.9097 8.9097 8.9261 8.9261 9.1531 9.1531 9.2433 9.2433 9.3144 9.3144 9.4745 9.4745 9.6855 9.6855 9.7534 9.7534 9.9274 9.9274 9.9668 9.9668 10.1513 10.1513 10.2339 10.2339 10.3028 10.3028 10.3962 10.3962 10.5307 10.5307 10.6488 10.6488 10.8029 10.8029 10.9527 10.9527 11.0930 11.0930 11.1396 11.1396 11.7999 11.7999 12.2723 12.2723 12.3899 12.3899 12.9134 12.9134 13.0982 13.0982 13.3432 13.3432 13.6209 13.6209 14.3126 14.3126 14.7657 14.7657 14.9264 14.9264 15.0873 15.0873 15.5124 15.5124 15.7049 15.7049 16.2930 16.2930 16.4370 16.4370 16.6748 16.6748 16.8802 16.8802 16.9305 16.9305 17.1161 17.1161 17.4207 17.4207 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 0.6600 0.6600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7625 PWs) bands (ev): -28.7807 -28.7807 -28.7752 -28.7752 -28.7495 -28.7495 -28.7446 -28.7446 -9.8706 -9.8706 -9.8568 -9.8568 -9.7830 -9.7830 -9.7586 -9.7586 -8.5208 -8.5208 -8.5139 -8.5139 -8.4391 -8.4391 -8.4160 -8.4160 -8.3476 -8.3476 -8.3320 -8.3320 -8.2553 -8.2553 -8.2498 -8.2498 -1.1643 -1.1643 -1.1595 -1.1595 -1.1555 -1.1555 -1.1535 -1.1535 -1.1374 -1.1374 -1.1362 -1.1362 -1.1325 -1.1325 -1.1267 -1.1267 -0.7199 -0.7199 -0.7169 -0.7169 -0.7099 -0.7099 -0.7061 -0.7061 -0.6968 -0.6968 -0.6938 -0.6938 -0.6824 -0.6824 -0.6784 -0.6784 -0.6725 -0.6725 -0.6671 -0.6671 -0.6656 -0.6656 -0.6606 -0.6606 4.8882 4.8882 5.6196 5.6196 6.6043 6.6043 6.7247 6.7247 8.7342 8.7342 8.8030 8.8030 8.8706 8.8706 8.9686 8.9686 9.1362 9.1362 9.1675 9.1675 9.2285 9.2285 9.4259 9.4259 9.5923 9.5923 9.7496 9.7496 9.9677 9.9677 10.0232 10.0232 10.1664 10.1664 10.2118 10.2118 10.2917 10.2917 10.3592 10.3592 10.4262 10.4262 10.6284 10.6284 10.7350 10.7350 10.8814 10.8814 11.4415 11.4415 11.7258 11.7258 12.0927 12.0927 12.1509 12.1509 12.5155 12.5155 12.5969 12.5969 13.0777 13.0777 13.3488 13.3488 13.7317 13.7317 14.1262 14.1262 14.5082 14.5082 14.6986 14.6986 14.9554 14.9554 15.2019 15.2019 15.8311 15.8311 16.2391 16.2391 16.4644 16.4644 16.6190 16.6190 16.7703 16.7703 16.8968 16.8968 17.4726 17.4726 17.5528 17.5528 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2144-0.0000 ( 7615 PWs) bands (ev): -28.7755 -28.7755 -28.7642 -28.7642 -28.7605 -28.7605 -28.7498 -28.7498 -9.8538 -9.8538 -9.8202 -9.8202 -9.8130 -9.8130 -9.7691 -9.7691 -8.4812 -8.4812 -8.4784 -8.4784 -8.4198 -8.4198 -8.4130 -8.4130 -8.3595 -8.3595 -8.3405 -8.3405 -8.3085 -8.3085 -8.2952 -8.2952 -1.1630 -1.1630 -1.1603 -1.1603 -1.1544 -1.1544 -1.1512 -1.1512 -1.1409 -1.1409 -1.1397 -1.1397 -1.1297 -1.1297 -1.1250 -1.1250 -0.7190 -0.7190 -0.7152 -0.7152 -0.7094 -0.7094 -0.7068 -0.7068 -0.6967 -0.6967 -0.6938 -0.6938 -0.6841 -0.6841 -0.6773 -0.6773 -0.6736 -0.6736 -0.6680 -0.6680 -0.6643 -0.6643 -0.6599 -0.6599 4.9252 4.9252 5.6812 5.6812 6.7264 6.7264 6.8080 6.8080 8.4162 8.4162 8.5853 8.5853 8.8575 8.8575 8.8768 8.8768 9.0734 9.0734 9.1359 9.1359 9.2839 9.2839 9.3978 9.3978 9.5425 9.5425 9.7198 9.7198 9.7665 9.7665 10.0100 10.0100 10.1159 10.1159 10.2073 10.2073 10.3321 10.3321 10.3864 10.3864 10.5775 10.5775 10.7266 10.7266 10.8080 10.8080 10.8623 10.8623 11.0693 11.0693 11.3739 11.3739 12.1736 12.1736 12.2435 12.2435 12.8101 12.8101 13.2889 13.2889 13.5121 13.5121 13.6054 13.6054 13.9949 13.9949 14.0966 14.0966 14.5586 14.5586 14.8207 14.8207 15.1875 15.1875 15.3404 15.3404 15.8094 15.8094 16.0047 16.0047 16.3741 16.3741 16.6369 16.6369 16.8706 16.8706 16.9685 16.9685 17.1219 17.1219 17.2941 17.2941 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 0.9998 0.9998 0.8582 0.8582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2144 0.1923 ( 7629 PWs) bands (ev): -28.7737 -28.7737 -28.7690 -28.7690 -28.7559 -28.7559 -28.7515 -28.7515 -9.8486 -9.8486 -9.8352 -9.8352 -9.7954 -9.7954 -9.7769 -9.7769 -8.4791 -8.4791 -8.4772 -8.4772 -8.4184 -8.4184 -8.4134 -8.4134 -8.3595 -8.3595 -8.3489 -8.3489 -8.3031 -8.3031 -8.2969 -8.2969 -1.1625 -1.1625 -1.1599 -1.1599 -1.1551 -1.1551 -1.1534 -1.1534 -1.1380 -1.1380 -1.1366 -1.1366 -1.1310 -1.1310 -1.1278 -1.1278 -0.7180 -0.7180 -0.7160 -0.7160 -0.7094 -0.7094 -0.7072 -0.7072 -0.6963 -0.6963 -0.6947 -0.6947 -0.6820 -0.6820 -0.6786 -0.6786 -0.6713 -0.6713 -0.6684 -0.6684 -0.6647 -0.6647 -0.6618 -0.6618 5.1674 5.1674 5.6094 5.6094 6.4833 6.4833 6.6454 6.6454 8.4765 8.4765 8.5245 8.5245 8.7802 8.7802 8.8500 8.8500 9.1025 9.1025 9.1649 9.1649 9.2613 9.2613 9.3968 9.3968 9.6517 9.6517 9.7572 9.7572 9.9508 9.9508 10.0414 10.0414 10.1290 10.1290 10.2228 10.2228 10.3191 10.3191 10.4179 10.4179 10.5899 10.5899 10.7455 10.7455 10.8585 10.8585 10.9478 10.9478 11.2580 11.2580 11.3654 11.3654 11.7378 11.7378 12.3477 12.3477 13.0039 13.0039 13.1517 13.1517 13.2751 13.2751 13.4881 13.4881 14.0176 14.0176 14.2424 14.2424 14.5494 14.5494 14.8123 14.8123 15.1622 15.1622 15.4872 15.4872 15.6810 15.6810 16.0084 16.0084 16.2046 16.2046 16.5625 16.5625 16.9031 16.9031 17.0683 17.0683 17.2795 17.2795 17.4694 17.4694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7622 PWs) bands (ev): -28.7784 -28.7784 -28.7739 -28.7739 -28.7491 -28.7491 -28.7452 -28.7452 -9.8692 -9.8692 -9.8577 -9.8577 -9.7910 -9.7910 -9.7717 -9.7717 -8.5233 -8.5233 -8.5227 -8.5227 -8.4239 -8.4239 -8.3971 -8.3971 -8.3920 -8.3920 -8.3671 -8.3671 -8.2567 -8.2567 -8.2533 -8.2533 -1.1595 -1.1595 -1.1587 -1.1587 -1.1571 -1.1571 -1.1533 -1.1533 -1.1390 -1.1390 -1.1378 -1.1378 -1.1340 -1.1340 -1.1306 -1.1306 -0.7166 -0.7166 -0.7133 -0.7133 -0.7091 -0.7091 -0.7069 -0.7069 -0.6963 -0.6963 -0.6898 -0.6898 -0.6876 -0.6876 -0.6854 -0.6854 -0.6701 -0.6701 -0.6679 -0.6679 -0.6674 -0.6674 -0.6651 -0.6651 5.5296 5.5296 6.4647 6.4647 6.5029 6.5029 6.5993 6.5993 8.5332 8.5332 8.7076 8.7076 8.8874 8.8874 9.0849 9.0849 9.2224 9.2224 9.3018 9.3018 9.4057 9.4057 9.5603 9.5603 9.6788 9.6788 9.7845 9.7845 9.9782 9.9782 10.1449 10.1449 10.1994 10.1994 10.2950 10.2950 10.3876 10.3876 10.5263 10.5263 10.5528 10.5528 10.6458 10.6458 10.7871 10.7871 10.8590 10.8590 11.0749 11.0749 11.4222 11.4222 11.6952 11.6952 11.7316 11.7316 11.8970 11.8970 12.4622 12.4622 12.6506 12.6506 13.0461 13.0461 13.3097 13.3097 13.5590 13.5590 13.8414 13.8414 14.0844 14.0844 15.1383 15.1383 15.6459 15.6459 16.0041 16.0041 16.0127 16.0127 16.4706 16.4706 16.6466 16.6466 16.6729 16.6729 16.8284 16.8284 16.9339 16.9339 17.2602 17.2602 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 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1923 ( 7641 PWs) bands (ev): -28.7774 -28.7774 -28.7752 -28.7752 -28.7480 -28.7480 -28.7461 -28.7461 -9.8667 -9.8667 -9.8609 -9.8609 -9.7862 -9.7862 -9.7766 -9.7766 -8.5203 -8.5203 -8.5196 -8.5196 -8.4319 -8.4319 -8.4234 -8.4234 -8.3697 -8.3697 -8.3611 -8.3611 -8.2556 -8.2556 -8.2533 -8.2533 -1.1604 -1.1604 -1.1587 -1.1587 -1.1552 -1.1552 -1.1539 -1.1539 -1.1393 -1.1393 -1.1371 -1.1371 -1.1339 -1.1339 -1.1314 -1.1314 -0.7153 -0.7153 -0.7136 -0.7136 -0.7090 -0.7090 -0.7080 -0.7080 -0.6960 -0.6960 -0.6933 -0.6933 -0.6850 -0.6850 -0.6844 -0.6844 -0.6708 -0.6708 -0.6696 -0.6696 -0.6656 -0.6656 -0.6645 -0.6645 5.7408 5.7408 6.1932 6.1932 6.5505 6.5505 6.5730 6.5730 8.3298 8.3298 8.4494 8.4494 9.0375 9.0375 9.1262 9.1262 9.1855 9.1855 9.3168 9.3168 9.4890 9.4890 9.5951 9.5951 9.7275 9.7275 9.7879 9.7879 10.0434 10.0434 10.1416 10.1416 10.2581 10.2581 10.2917 10.2917 10.3869 10.3869 10.4994 10.4994 10.6039 10.6039 10.7114 10.7114 10.7728 10.7728 10.9514 10.9514 11.0201 11.0201 11.4093 11.4093 11.5649 11.5649 11.8342 11.8342 12.1181 12.1181 12.7295 12.7295 12.8551 12.8551 13.0163 13.0163 13.2876 13.2876 13.4560 13.4560 13.6183 13.6183 13.9141 13.9141 14.9701 14.9701 15.1191 15.1191 15.8287 15.8287 15.9827 15.9827 16.5409 16.5409 16.6257 16.6257 16.8399 16.8399 16.8784 16.8784 17.3687 17.3687 17.4474 17.4474 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 0.7012 0.7012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2144-0.0000 ( 7640 PWs) bands (ev): -28.7711 -28.7711 -28.7668 -28.7668 -28.7565 -28.7565 -28.7524 -28.7524 -9.8467 -9.8467 -9.8331 -9.8331 -9.8072 -9.8072 -9.7900 -9.7900 -8.4837 -8.4837 -8.4787 -8.4787 -8.4199 -8.4199 -8.4022 -8.4022 -8.3884 -8.3884 -8.3706 -8.3706 -8.3089 -8.3089 -8.3050 -8.3050 -1.1595 -1.1595 -1.1574 -1.1574 -1.1562 -1.1562 -1.1530 -1.1530 -1.1388 -1.1388 -1.1380 -1.1380 -1.1339 -1.1339 -1.1319 -1.1319 -0.7150 -0.7150 -0.7124 -0.7124 -0.7095 -0.7095 -0.7066 -0.7066 -0.6943 -0.6943 -0.6908 -0.6908 -0.6862 -0.6862 -0.6851 -0.6851 -0.6736 -0.6736 -0.6691 -0.6691 -0.6678 -0.6678 -0.6640 -0.6640 5.7517 5.7517 6.2009 6.2009 6.5928 6.5928 6.7054 6.7054 8.5514 8.5514 8.6302 8.6302 8.7031 8.7031 8.9989 8.9989 9.2089 9.2089 9.2607 9.2607 9.3294 9.3294 9.4428 9.4428 9.5755 9.5755 9.8456 9.8456 9.9740 9.9740 10.0033 10.0033 10.1756 10.1756 10.2175 10.2175 10.3817 10.3817 10.5424 10.5424 10.6310 10.6310 10.7469 10.7469 10.8450 10.8450 10.9264 10.9264 11.1475 11.1475 11.4330 11.4330 11.5552 11.5552 11.6816 11.6816 11.9089 11.9089 12.7075 12.7075 12.7721 12.7721 13.1565 13.1565 13.7403 13.7403 13.7941 13.7941 14.0026 14.0026 14.2002 14.2002 15.0972 15.0972 15.1901 15.1901 15.4886 15.4886 15.6564 15.6564 16.4572 16.4572 16.9781 16.9781 17.1270 17.1270 17.2212 17.2212 17.4465 17.4465 17.8505 17.8506 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2144 0.1923 ( 7645 PWs) bands (ev): -28.7702 -28.7702 -28.7681 -28.7681 -28.7552 -28.7552 -28.7532 -28.7532 -9.8441 -9.8441 -9.8376 -9.8376 -9.8021 -9.8021 -9.7938 -9.7938 -8.4833 -8.4833 -8.4811 -8.4811 -8.4184 -8.4184 -8.4110 -8.4110 -8.3805 -8.3805 -8.3719 -8.3719 -8.3062 -8.3062 -8.3041 -8.3041 -1.1589 -1.1589 -1.1576 -1.1576 -1.1554 -1.1554 -1.1540 -1.1540 -1.1382 -1.1382 -1.1369 -1.1369 -1.1345 -1.1345 -1.1327 -1.1327 -0.7138 -0.7138 -0.7124 -0.7124 -0.7091 -0.7091 -0.7075 -0.7075 -0.6944 -0.6944 -0.6925 -0.6925 -0.6860 -0.6860 -0.6852 -0.6852 -0.6712 -0.6712 -0.6694 -0.6694 -0.6668 -0.6668 -0.6654 -0.6654 5.8997 5.8997 6.1433 6.1433 6.5627 6.5627 6.6168 6.6168 8.4115 8.4115 8.4575 8.4575 8.7344 8.7344 8.9120 8.9120 9.2571 9.2571 9.3567 9.3567 9.4674 9.4674 9.5524 9.5524 9.7285 9.7285 9.8022 9.8022 9.9054 9.9054 9.9637 9.9637 10.2182 10.2182 10.3425 10.3425 10.3997 10.3997 10.5234 10.5234 10.6886 10.6886 10.7425 10.7425 10.8667 10.8667 10.9395 10.9395 11.0318 11.0318 11.2343 11.2343 11.3503 11.3503 11.4472 11.4472 12.3592 12.3592 12.6722 12.6722 13.0089 13.0089 13.0826 13.0826 13.6686 13.6686 13.8531 13.8531 14.1691 14.1691 14.3879 14.3879 15.1685 15.1685 15.2293 15.2293 15.4487 15.4487 15.6226 15.6226 16.5803 16.5803 16.7367 16.7367 17.0409 17.0409 17.1866 17.1866 17.3304 17.3304 17.6196 17.6197 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 0.0550 0.0550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.6299 ev ! total energy = -1279.72867207 Ry Harris-Foulkes estimate = -1279.72867207 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -381.93827833 Ry hartree contribution = 317.46891544 Ry xc contribution = -341.13768778 Ry ewald contribution = -874.12129939 Ry smearing contrib. (-TS) = -0.00032200 Ry convergence has been achieved in 10 iterations Writing output data file YGaPt.save init_run : 3.73s CPU 3.90s WALL ( 1 calls) electrons : 103.33s CPU 104.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.10s CPU 3.17s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 88.90s CPU 89.81s WALL ( 11 calls) sum_band : 12.06s CPU 12.22s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 2.31s CPU 2.35s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 276 calls) cegterg : 87.16s CPU 87.99s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.00s WALL ( 132 calls) addusdens : 1.53s CPU 1.54s WALL ( 11 calls) Called by *egterg: h_psi : 46.12s CPU 46.91s WALL ( 545 calls) s_psi : 7.69s CPU 7.64s WALL ( 545 calls) g_psi : 0.04s CPU 0.05s WALL ( 401 calls) cdiaghg : 27.77s CPU 27.84s WALL ( 521 calls) cegterg:over : 3.76s CPU 3.76s WALL ( 401 calls) cegterg:upda : 2.08s CPU 2.09s WALL ( 401 calls) cegterg:last : 0.86s CPU 0.85s WALL ( 132 calls) cdiaghg:chol : 1.28s CPU 1.24s WALL ( 521 calls) cdiaghg:inve : 1.00s CPU 1.01s WALL ( 521 calls) cdiaghg:para : 2.12s CPU 2.09s WALL ( 1042 calls) Called by h_psi: h_psi:vloc : 35.28s CPU 36.01s WALL ( 545 calls) h_psi:vnl : 10.74s CPU 10.80s WALL ( 545 calls) add_vuspsi : 5.86s CPU 5.81s WALL ( 545 calls) General routines calbec : 6.59s CPU 6.74s WALL ( 677 calls) fft : 0.28s CPU 0.29s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 39.15s CPU 40.05s WALL ( 290296 calls) interpolate : 0.11s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 28.86s CPU 29.70s WALL ( 290719 calls) PWSCF : 1m54.53s CPU 1m57.99s WALL This run was terminated on: 21: 0:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=