Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:22:19 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 36 processors 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 121 45 13 6059 1399 217 Max 122 46 14 6066 1418 222 Sum 4389 1649 481 218239 50733 7881 bravais-lattice index = 14 lattice parameter (alat) = 11.2751 a.u. unit-cell volume = 1433.3605 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 41.0000 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)= 11.275050 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Pt 10.00 195.08400 Pt( 1.00) 6 Sym. Ops., with inversion, found (note: 18 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 4 inversion 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 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 5) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 6 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s( 6) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s( 6) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E i 4 inversion -i -4 inversion E S6^5 6 inv. 120 deg rotation - cart. axis [1,1,1] -S6^5 -6 inv. 120 deg rotation - cart. axis [1,1,1] E S6 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] -S6 -5 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 218239 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 50733 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 372, 96) NL pseudopotentials 0.70 Mb ( 186, 248) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6066) G-vector shells 0.01 Mb ( 985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 372, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 79.99749, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 8.1 secs total energy = -424.30206644 Ry Harris-Foulkes estimate = -424.91847806 Ry estimated scf accuracy < 0.89383419 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.4 total cpu time spent up to now is 13.8 secs total energy = -424.35877206 Ry Harris-Foulkes estimate = -425.31473065 Ry estimated scf accuracy < 2.23654702 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 2.4 total cpu time spent up to now is 18.2 secs total energy = -424.76868786 Ry Harris-Foulkes estimate = -424.77179843 Ry estimated scf accuracy < 0.01388609 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 4.9 total cpu time spent up to now is 25.6 secs total energy = -424.77798271 Ry Harris-Foulkes estimate = -424.77854827 Ry estimated scf accuracy < 0.00165538 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 5.0 total cpu time spent up to now is 29.8 secs total energy = -424.77803083 Ry Harris-Foulkes estimate = -424.77813382 Ry estimated scf accuracy < 0.00020127 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 3.0 total cpu time spent up to now is 35.1 secs total energy = -424.77808871 Ry Harris-Foulkes estimate = -424.77812151 Ry estimated scf accuracy < 0.00008562 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 38.9 secs total energy = -424.77810033 Ry Harris-Foulkes estimate = -424.77810317 Ry estimated scf accuracy < 0.00000878 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.9 total cpu time spent up to now is 43.3 secs total energy = -424.77810253 Ry Harris-Foulkes estimate = -424.77810255 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 4.0 total cpu time spent up to now is 50.0 secs total energy = -424.77810264 Ry Harris-Foulkes estimate = -424.77810264 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 53.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6403 PWs) bands (ev): -3.1348 -3.1348 -1.0898 -1.0898 -1.0897 -1.0897 -1.0850 -1.0850 1.0343 1.0343 1.1370 1.1370 1.1370 1.1370 2.5153 2.5153 4.5870 4.5870 4.5870 4.5870 4.7567 4.7567 5.2812 5.2812 5.2812 5.2812 5.6613 5.6613 5.8290 5.8290 5.8290 5.8290 6.0966 6.0966 6.4442 6.4442 6.4442 6.4442 6.7883 6.7883 6.7883 6.7883 6.9235 6.9235 7.1973 7.1973 7.3096 7.3096 7.3096 7.3096 7.4606 7.4606 7.4697 7.4697 7.4697 7.4697 7.6771 7.6771 7.6771 7.6771 7.9914 7.9914 7.9914 7.9914 8.2294 8.2294 8.7120 8.7120 8.9753 8.9753 8.9753 8.9753 9.0232 9.0232 9.8672 9.8672 10.3882 10.3882 10.3882 10.3882 11.9256 11.9256 11.9256 11.9256 12.0701 12.0701 12.8176 12.8176 15.1561 15.1561 15.1561 15.1561 15.5810 15.5810 15.6970 15.6970 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 6367 PWs) bands (ev): -2.8973 -2.8973 -1.4563 -1.4563 -0.9765 -0.9765 -0.9663 -0.9663 0.9773 0.9773 1.0786 1.0786 1.1094 1.1094 1.9467 1.9467 4.6653 4.6653 4.7868 4.7868 4.9764 4.9764 5.2359 5.2359 5.3618 5.3618 5.5025 5.5025 5.7887 5.7887 5.8457 5.8457 5.9612 5.9612 6.0174 6.0174 6.1403 6.1403 6.5571 6.5571 6.6780 6.6780 6.9623 6.9623 7.2030 7.2030 7.2769 7.2769 7.3720 7.3720 7.4906 7.4906 7.6055 7.6055 7.6472 7.6472 7.9134 7.9134 8.0411 8.0411 8.1642 8.1642 8.3281 8.3281 8.3611 8.3611 8.6877 8.6877 9.0735 9.0735 9.1208 9.1208 9.5891 9.5891 9.9090 9.9090 10.3214 10.3214 11.0317 11.0317 12.0459 12.0459 12.1481 12.1481 12.2059 12.2059 13.2249 13.2249 14.3017 14.3017 14.8568 14.8568 15.0996 15.0996 15.2075 15.2076 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 6382 PWs) bands (ev): -2.2478 -2.2478 -2.2478 -2.2478 -0.8352 -0.8352 -0.8352 -0.8352 1.0157 1.0157 1.0157 1.0157 1.2507 1.2507 1.2507 1.2507 4.6801 4.6801 4.6801 4.6801 5.0795 5.0795 5.0796 5.0796 5.2737 5.2737 5.2737 5.2737 5.7714 5.7714 5.7714 5.7714 5.9907 5.9907 5.9907 5.9907 6.5812 6.5812 6.5812 6.5812 6.8462 6.8462 6.8462 6.8462 7.0738 7.0738 7.0738 7.0738 7.3996 7.3996 7.3996 7.3996 7.7624 7.7624 7.7624 7.7624 7.9358 7.9358 7.9358 7.9358 8.3840 8.3840 8.3840 8.3840 8.9073 8.9073 8.9073 8.9073 9.4061 9.4061 9.4061 9.4061 10.0433 10.0433 10.0433 10.0433 10.3901 10.3901 10.3901 10.3901 12.7323 12.7323 12.7323 12.7323 12.9377 12.9377 12.9377 12.9377 14.0022 14.0022 14.0022 14.0022 14.9126 14.9126 14.9126 14.9127 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 6352 PWs) bands (ev): -2.6635 -2.6635 -1.2904 -1.2904 -1.2827 -1.2827 -0.8982 -0.8982 0.8489 0.8489 0.8882 0.8882 1.1378 1.1378 1.5366 1.5366 4.6751 4.6751 4.9089 4.9089 5.1027 5.1027 5.1860 5.1860 5.3361 5.3361 5.4121 5.4121 5.5180 5.5180 5.7214 5.7214 5.9908 5.9908 6.0981 6.0981 6.4539 6.4539 6.5738 6.5738 6.7274 6.7274 6.8478 6.8478 6.9210 6.9210 7.1351 7.1351 7.3633 7.3633 7.4887 7.4887 7.6683 7.6683 7.8052 7.8052 7.9832 7.9832 8.1105 8.1105 8.2508 8.2508 8.4354 8.4354 8.9022 8.9022 9.0167 9.0167 9.3606 9.3606 9.4662 9.4662 9.5747 9.5747 9.9586 9.9586 10.4563 10.4563 10.9354 10.9354 12.1647 12.1647 12.3706 12.3706 12.6581 12.6581 13.5643 13.5643 13.7911 13.7911 14.0641 14.0641 14.8537 14.8537 14.9655 14.9655 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 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 6344 PWs) bands (ev): -2.0292 -2.0292 -2.0292 -2.0292 -0.9578 -0.9578 -0.9578 -0.9578 0.9181 0.9181 0.9181 0.9181 0.9777 0.9777 0.9777 0.9777 4.8586 4.8586 4.8586 4.8586 5.0543 5.0543 5.0543 5.0543 5.1620 5.1620 5.1620 5.1620 5.5512 5.5512 5.5512 5.5512 6.2671 6.2671 6.2671 6.2671 6.4858 6.4858 6.4858 6.4858 6.8562 6.8562 6.8562 6.8562 7.0949 7.0949 7.0949 7.0949 7.4621 7.4621 7.4622 7.4622 7.7217 7.7217 7.7217 7.7217 8.1843 8.1843 8.1843 8.1843 8.3846 8.3846 8.3846 8.3846 9.1416 9.1416 9.1416 9.1416 9.5753 9.5753 9.5753 9.5753 10.2421 10.2421 10.2421 10.2421 10.5557 10.5557 10.5558 10.5558 12.6901 12.6901 12.6901 12.6901 12.8115 12.8115 12.8115 12.8115 13.9268 13.9268 13.9268 13.9268 14.2507 14.2507 14.2507 14.2507 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 6304 PWs) bands (ev): -1.4722 -1.4722 -1.4722 -1.4722 -1.4656 -1.4656 -1.4656 -1.4656 0.8098 0.8098 0.8098 0.8098 0.8295 0.8295 0.8295 0.8295 4.7782 4.7782 4.7782 4.7782 4.8498 4.8498 4.8498 4.8498 5.2364 5.2364 5.2364 5.2364 5.4155 5.4155 5.4155 5.4155 6.4347 6.4347 6.4347 6.4347 6.5637 6.5637 6.5637 6.5637 7.1420 7.1420 7.1420 7.1420 7.1811 7.1811 7.1811 7.1811 7.6093 7.6093 7.6093 7.6093 7.6188 7.6188 7.6188 7.6188 8.4275 8.4275 8.4275 8.4275 8.4278 8.4278 8.4278 8.4278 9.2162 9.2162 9.2162 9.2162 9.2316 9.2316 9.2316 9.2316 10.5743 10.5743 10.5743 10.5743 10.6795 10.6795 10.6795 10.6795 13.1806 13.1806 13.1806 13.1806 13.2167 13.2167 13.2167 13.2167 13.4957 13.4957 13.4957 13.4957 13.5404 13.5404 13.5404 13.5404 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2500 ( 6358 PWs) bands (ev): -2.4341 -2.4341 -1.1659 -1.1659 -1.1312 -1.1312 -1.1246 -1.1246 0.6626 0.6626 0.6822 0.6822 1.0766 1.0766 1.1838 1.1838 4.7215 4.7215 4.7847 4.7847 4.8691 4.8691 5.1577 5.1577 5.2842 5.2842 5.4554 5.4554 5.6206 5.6206 5.6354 5.6354 6.0419 6.0419 6.1671 6.1671 6.1984 6.1984 6.6390 6.6390 6.9589 6.9589 7.0562 7.0562 7.1983 7.1983 7.2957 7.2957 7.3098 7.3098 7.7229 7.7229 7.7342 7.7342 7.8688 7.8688 8.0441 8.0441 8.2734 8.2734 8.3966 8.3966 8.8271 8.8271 8.9218 8.9218 9.0007 9.0007 9.3041 9.3041 9.4588 9.4588 9.5281 9.5281 10.0434 10.0434 10.5469 10.5469 10.6349 10.6349 12.2186 12.2186 13.0060 13.0060 13.0472 13.0472 13.4526 13.4526 13.8803 13.8803 13.9058 13.9058 14.2278 14.2278 14.8356 14.8357 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5000 ( 6344 PWs) bands (ev): -1.8212 -1.8212 -1.8176 -1.8176 -0.9596 -0.9596 -0.9467 -0.9467 0.5036 0.5036 0.5246 0.5246 0.8861 0.8861 0.9229 0.9229 4.5710 4.5710 4.6212 4.6212 4.9382 4.9382 5.0306 5.0306 5.1340 5.1340 5.3532 5.3532 5.5105 5.5105 5.5834 5.5834 6.2735 6.2735 6.4179 6.4179 6.6818 6.6818 6.7297 6.7297 6.9161 6.9161 7.0117 7.0117 7.2668 7.2668 7.3697 7.3697 7.5492 7.5492 7.5680 7.5680 7.8195 7.8195 7.8663 7.8663 8.3158 8.3158 8.3500 8.3500 8.6421 8.6421 8.6477 8.6477 9.0670 9.0670 9.0828 9.0828 9.5352 9.5352 9.5998 9.5998 9.8696 9.8696 9.9196 9.9196 10.5312 10.5312 10.5471 10.5471 12.5542 12.5542 12.5829 12.5829 13.3155 13.3155 13.3202 13.3202 13.5946 13.5946 13.7202 13.7202 14.4056 14.4056 14.4632 14.4632 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 6344 PWs) bands (ev): -1.3114 -1.3114 -1.2970 -1.2970 -1.2958 -1.2958 -1.2953 -1.2953 0.4906 0.4906 0.4965 0.4965 0.5038 0.5038 0.5066 0.5066 4.5989 4.5989 4.6094 4.6094 4.6127 4.6127 4.7585 4.7585 5.1848 5.1848 5.4154 5.4154 5.4514 5.4514 5.4655 5.4655 6.5864 6.5864 6.7290 6.7290 6.7538 6.7538 6.7857 6.7857 7.2444 7.2444 7.3264 7.3264 7.3334 7.3334 7.3803 7.3803 7.6996 7.6996 7.7501 7.7501 7.8098 7.8098 7.8848 7.8848 8.4303 8.4303 8.5038 8.5038 8.5800 8.5800 8.6080 8.6080 9.1160 9.1160 9.2002 9.2002 9.2211 9.2211 9.3571 9.3571 10.4066 10.4066 10.4925 10.4925 10.5217 10.5217 10.5549 10.5549 12.4290 12.4290 12.4438 12.4438 12.4761 12.4761 12.5943 12.5943 14.0616 14.0616 14.0995 14.0995 14.1822 14.1822 14.1871 14.1871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6272 PWs) bands (ev): -1.0786 -1.0786 -1.0522 -1.0522 -1.0522 -1.0522 -1.0522 -1.0522 0.1170 0.1170 0.1170 0.1170 0.1170 0.1170 0.1220 0.1220 4.4812 4.4812 4.4812 4.4812 4.4812 4.4812 4.6352 4.6352 5.2045 5.2045 5.4699 5.4699 5.4699 5.4699 5.4699 5.4699 6.9871 6.9871 6.9872 6.9872 6.9872 6.9872 7.1172 7.1172 7.5056 7.5056 7.5568 7.5568 7.5568 7.5568 7.5568 7.5568 7.7690 7.7690 7.8775 7.8775 7.8775 7.8775 7.8775 7.8775 8.0529 8.0529 8.0856 8.0856 8.0856 8.0856 8.0856 8.0856 9.8709 9.8709 9.8709 9.8709 9.8709 9.8709 10.3657 10.3657 10.3903 10.3903 10.5542 10.5542 10.5543 10.5543 10.5543 10.5543 11.5602 11.5602 11.5602 11.5602 11.5602 11.5602 11.7629 11.7629 14.0894 14.0894 14.2854 14.2854 14.2854 14.2854 14.2854 14.2854 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2500 0.0000 0.2500 ( 6352 PWs) bands (ev): -2.6635 -2.6635 -1.2904 -1.2904 -1.2827 -1.2827 -0.8982 -0.8982 0.8489 0.8489 0.8882 0.8882 1.1378 1.1378 1.5366 1.5366 4.6751 4.6751 4.9089 4.9089 5.1027 5.1027 5.1860 5.1860 5.3361 5.3361 5.4121 5.4121 5.5180 5.5180 5.7214 5.7214 5.9908 5.9908 6.0981 6.0981 6.4539 6.4539 6.5738 6.5738 6.7274 6.7274 6.8478 6.8478 6.9210 6.9210 7.1351 7.1351 7.3633 7.3633 7.4887 7.4887 7.6683 7.6683 7.8052 7.8052 7.9832 7.9832 8.1105 8.1105 8.2508 8.2508 8.4354 8.4354 8.9022 8.9022 9.0167 9.0167 9.3606 9.3606 9.4662 9.4662 9.5747 9.5747 9.9586 9.9586 10.4563 10.4563 10.9354 10.9354 12.1647 12.1647 12.3706 12.3706 12.6581 12.6581 13.5643 13.5643 13.7911 13.7911 14.0640 14.0640 14.8536 14.8536 14.9654 14.9654 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.5000 ( 6344 PWs) bands (ev): -2.0318 -2.0318 -2.0291 -2.0291 -0.9552 -0.9552 -0.9429 -0.9429 0.7199 0.7199 0.7509 0.7509 1.1475 1.1475 1.2071 1.2071 4.5823 4.5823 4.6114 4.6114 5.0221 5.0221 5.0571 5.0571 5.3072 5.3072 5.4113 5.4113 5.6233 5.6233 5.6746 5.6746 6.2857 6.2857 6.2994 6.2994 6.4844 6.4844 6.6536 6.6536 6.6800 6.6800 6.8402 6.8402 7.0295 7.0295 7.1470 7.1470 7.3730 7.3730 7.4104 7.4104 7.7736 7.7736 7.8055 7.8055 8.0522 8.0522 8.2027 8.2027 8.4045 8.4045 8.4385 8.4385 9.2091 9.2091 9.2474 9.2474 9.5869 9.5869 9.5902 9.5902 9.9939 9.9939 10.0285 10.0285 10.4628 10.4628 10.5022 10.5022 12.6159 12.6159 12.7284 12.7284 13.1739 13.1739 13.3106 13.3106 13.8863 13.8863 13.9821 13.9821 14.5081 14.5081 14.5299 14.5299 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.2500 ( 6358 PWs) bands (ev): -2.4341 -2.4341 -1.1659 -1.1659 -1.1312 -1.1312 -1.1246 -1.1246 0.6626 0.6626 0.6822 0.6822 1.0766 1.0766 1.1838 1.1838 4.7215 4.7215 4.7847 4.7847 4.8691 4.8691 5.1577 5.1577 5.2842 5.2842 5.4554 5.4554 5.6206 5.6206 5.6354 5.6354 6.0419 6.0419 6.1671 6.1671 6.1984 6.1984 6.6390 6.6390 6.9589 6.9589 7.0562 7.0562 7.1983 7.1983 7.2957 7.2957 7.3098 7.3098 7.7229 7.7229 7.7342 7.7342 7.8688 7.8688 8.0441 8.0441 8.2734 8.2734 8.3966 8.3966 8.8271 8.8271 8.9218 8.9218 9.0006 9.0006 9.3041 9.3041 9.4588 9.4588 9.5281 9.5281 10.0434 10.0434 10.5469 10.5469 10.6349 10.6349 12.2186 12.2186 13.0060 13.0060 13.0472 13.0472 13.4526 13.4526 13.8804 13.8804 13.9058 13.9058 14.2278 14.2278 14.8362 14.8363 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500-0.5000 ( 6344 PWs) bands (ev): -1.8212 -1.8212 -1.8176 -1.8176 -0.9596 -0.9596 -0.9467 -0.9467 0.5036 0.5036 0.5246 0.5246 0.8861 0.8861 0.9229 0.9229 4.5710 4.5710 4.6212 4.6212 4.9382 4.9382 5.0306 5.0306 5.1340 5.1340 5.3532 5.3532 5.5105 5.5105 5.5834 5.5834 6.2735 6.2735 6.4179 6.4179 6.6818 6.6818 6.7297 6.7297 6.9161 6.9161 7.0117 7.0117 7.2668 7.2668 7.3697 7.3697 7.5492 7.5492 7.5680 7.5680 7.8195 7.8195 7.8663 7.8663 8.3158 8.3158 8.3500 8.3500 8.6421 8.6421 8.6477 8.6477 9.0670 9.0670 9.0829 9.0829 9.5352 9.5352 9.5998 9.5998 9.8696 9.8696 9.9196 9.9196 10.5312 10.5312 10.5471 10.5471 12.5542 12.5542 12.5829 12.5829 13.3155 13.3155 13.3203 13.3203 13.5946 13.5946 13.7202 13.7202 14.4056 14.4056 14.4632 14.4632 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 0.0000 0.0000 0.0000 0.0000 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 11.3000 ev ! total energy = -424.77810263 Ry Harris-Foulkes estimate = -424.77810264 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 42.81020004 Ry hartree contribution = 42.97453530 Ry xc contribution = -187.32824310 Ry ewald contribution = -323.23459488 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file As2Pt.save init_run : 2.00s CPU 2.15s WALL ( 1 calls) electrons : 48.06s CPU 49.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.58s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 40.58s CPU 41.06s WALL ( 10 calls) sum_band : 6.16s CPU 6.77s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.13s CPU 1.77s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.13s WALL ( 294 calls) cegterg : 39.15s CPU 39.57s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.77s WALL ( 140 calls) addusdens : 0.74s CPU 1.31s WALL ( 10 calls) Called by *egterg: h_psi : 23.81s CPU 24.10s WALL ( 602 calls) s_psi : 2.31s CPU 2.33s WALL ( 602 calls) g_psi : 0.06s CPU 0.06s WALL ( 448 calls) cdiaghg : 9.41s CPU 9.54s WALL ( 588 calls) cegterg:over : 1.80s CPU 1.81s WALL ( 448 calls) cegterg:upda : 1.32s CPU 1.33s WALL ( 448 calls) cegterg:last : 0.52s CPU 0.54s WALL ( 146 calls) cdiaghg:chol : 0.59s CPU 0.58s WALL ( 588 calls) cdiaghg:inve : 0.42s CPU 0.43s WALL ( 588 calls) cdiaghg:para : 0.79s CPU 0.75s WALL ( 1176 calls) Called by h_psi: h_psi:vloc : 19.36s CPU 19.58s WALL ( 602 calls) h_psi:vnl : 4.34s CPU 4.43s WALL ( 602 calls) add_vuspsi : 2.23s CPU 2.27s WALL ( 602 calls) General routines calbec : 2.82s CPU 2.88s WALL ( 742 calls) fft : 0.32s CPU 0.28s WALL ( 325 calls) ffts : 0.00s CPU 0.02s WALL ( 84 calls) fftw : 20.42s CPU 20.64s WALL ( 187304 calls) interpolate : 0.09s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 7.20s CPU 7.19s WALL ( 187713 calls) PWSCF : 52.80s CPU 56.09s WALL This run was terminated on: 19:23:15 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=