Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:12 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 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 109 63 17 5832 2567 373 Max 110 64 18 5839 2596 378 Sum 3949 2303 633 210095 92905 13513 bravais-lattice index = 14 lattice parameter (alat) = 11.6936 a.u. unit-cell volume = 2132.9659 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.693624 celldm(2)= 1.187944 celldm(3)= 1.263090 celldm(4)= -0.073273 celldm(5)= -0.285956 celldm(6)= -0.329707 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.391674 1.121518 0.000000 ) a(3) = ( -0.361188 -0.224172 1.189406 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.349235 0.369493 ) b(2) = ( 0.000000 0.891648 0.168052 ) b(3) = ( 0.000000 0.000000 0.840756 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2802520), wk = 0.0555556 k( 3) = ( 0.0000000 0.2972161 0.0560174), wk = 0.0555556 k( 4) = ( 0.0000000 0.2972161 0.3362694), wk = 0.0555556 k( 5) = ( 0.0000000 0.2972161 -0.2242346), wk = 0.0555556 k( 6) = ( 0.2500000 0.0873088 0.0923732), wk = 0.0555556 k( 7) = ( 0.2500000 0.0873088 0.3726251), wk = 0.0555556 k( 8) = ( 0.2500000 0.0873088 -0.1878788), wk = 0.0555556 k( 9) = ( 0.2500000 0.3845249 0.1483906), wk = 0.0555556 k( 10) = ( 0.2500000 0.3845249 0.4286425), wk = 0.0555556 k( 11) = ( 0.2500000 0.3845249 -0.1318614), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2099073 0.0363558), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2099073 0.3166077), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2099073 -0.2438962), wk = 0.0555556 k( 15) = ( -0.5000000 -0.1746176 -0.1847463), wk = 0.0277778 k( 16) = ( -0.5000000 -0.1746176 0.0955057), wk = 0.0555556 k( 17) = ( -0.5000000 0.1225985 -0.1287289), wk = 0.0555556 k( 18) = ( -0.5000000 0.1225985 0.1515230), wk = 0.0555556 k( 19) = ( -0.5000000 0.1225985 -0.4089809), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 210095 G-vectors FFT dimensions: ( 72, 80, 90) Smooth grid: 92905 G-vectors FFT dimensions: ( 54, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 664, 100) NL pseudopotentials 2.01 Mb ( 332, 396) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5839) G-vector shells 0.04 Mb ( 5799) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.05 Mb ( 664, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 1.21 Mb ( 396, 2, 100) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.99536, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 77.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 20.4 secs total energy = -389.13139959 Ry Harris-Foulkes estimate = -390.49252162 Ry estimated scf accuracy < 1.89635851 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.4 total cpu time spent up to now is 34.9 secs total energy = -389.34425806 Ry Harris-Foulkes estimate = -390.63526799 Ry estimated scf accuracy < 2.75301539 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.6 total cpu time spent up to now is 45.8 secs total energy = -389.96266707 Ry Harris-Foulkes estimate = -390.01791887 Ry estimated scf accuracy < 0.12584895 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 3.9 total cpu time spent up to now is 57.2 secs total energy = -389.98877293 Ry Harris-Foulkes estimate = -389.99447727 Ry estimated scf accuracy < 0.01365937 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 5.3 total cpu time spent up to now is 70.1 secs total energy = -389.99179835 Ry Harris-Foulkes estimate = -389.99287265 Ry estimated scf accuracy < 0.00226980 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 4.4 total cpu time spent up to now is 82.0 secs total energy = -389.99235543 Ry Harris-Foulkes estimate = -389.99248506 Ry estimated scf accuracy < 0.00031517 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 3.0 total cpu time spent up to now is 92.6 secs total energy = -389.99241125 Ry Harris-Foulkes estimate = -389.99244198 Ry estimated scf accuracy < 0.00007074 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 101.8 secs total energy = -389.99242206 Ry Harris-Foulkes estimate = -389.99242367 Ry estimated scf accuracy < 0.00000424 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 115.7 secs total energy = -389.99242572 Ry Harris-Foulkes estimate = -389.99242627 Ry estimated scf accuracy < 0.00000140 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 2.3 total cpu time spent up to now is 124.4 secs total energy = -389.99242585 Ry Harris-Foulkes estimate = -389.99242589 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 138.9 secs total energy = -389.99242597 Ry Harris-Foulkes estimate = -389.99242605 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 3.9 total cpu time spent up to now is 148.6 secs total energy = -389.99242598 Ry Harris-Foulkes estimate = -389.99242599 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-11, avg # of iterations = 3.1 total cpu time spent up to now is 160.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11605 PWs) bands (ev): -21.6224 -21.6224 -21.4881 -21.4881 -19.1021 -19.1021 -18.9413 -18.9413 -14.1279 -14.1279 -14.0663 -14.0663 -12.6412 -12.6412 -12.4788 -12.4788 -12.2171 -12.2171 -12.1863 -12.1863 -10.4178 -10.4178 -9.9767 -9.9767 -7.6044 -7.6044 -6.7925 -6.7925 -6.0756 -6.0756 -5.9292 -5.9292 -5.1835 -5.1835 -4.9062 -4.9062 -3.0165 -3.0165 -2.9413 -2.9413 -2.9301 -2.9301 -2.5090 -2.5090 -2.4466 -2.4466 -2.3911 -2.3911 -1.9629 -1.9629 -1.6193 -1.6193 -1.3541 -1.3541 -1.0600 -1.0600 -0.8684 -0.8684 -0.6881 -0.6881 -0.5856 -0.5856 -0.5856 -0.5856 -0.3947 -0.3947 -0.2833 -0.2833 -0.1680 -0.1680 0.0112 0.0112 0.0660 0.0660 0.1820 0.1820 0.1941 0.1941 0.3017 0.3017 0.3145 0.3145 0.4586 0.4586 4.9327 4.9327 4.9551 4.9551 6.3101 6.3101 6.6083 6.6083 6.8515 6.8515 6.9714 6.9714 7.6527 7.6527 8.6540 8.6540 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 0.0000 0.0000 0.0000 0.0000 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 0.2803 ( 11603 PWs) bands (ev): -21.6214 -21.6214 -21.4889 -21.4889 -19.1039 -19.1039 -18.9401 -18.9401 -14.1173 -14.1173 -14.0855 -14.0855 -12.6138 -12.6138 -12.4930 -12.4930 -12.2267 -12.2267 -12.1697 -12.1697 -10.4104 -10.4104 -9.9851 -9.9851 -7.6298 -7.6298 -6.8040 -6.8040 -6.0452 -6.0452 -5.9489 -5.9489 -5.1949 -5.1949 -4.9468 -4.9468 -3.0124 -3.0124 -2.9869 -2.9869 -2.8815 -2.8815 -2.5821 -2.5821 -2.3931 -2.3931 -2.2707 -2.2707 -1.8404 -1.8404 -1.6840 -1.6840 -1.2309 -1.2309 -1.0910 -1.0910 -0.8604 -0.8604 -0.7534 -0.7534 -0.5560 -0.5560 -0.5334 -0.5334 -0.3406 -0.3406 -0.2961 -0.2961 -0.2034 -0.2034 -0.0658 -0.0658 -0.0072 -0.0072 0.1109 0.1109 0.2007 0.2007 0.2960 0.2960 0.3062 0.3062 0.4479 0.4479 4.8215 4.8215 5.0249 5.0249 6.1517 6.1517 6.6932 6.6932 6.8281 6.8281 7.0814 7.0814 7.8399 7.8399 8.5038 8.5038 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 0.0000 0.0000 0.0000 0.0000 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 0.2972 0.0560 ( 11599 PWs) bands (ev): -21.6215 -21.6215 -21.4887 -21.4887 -19.1035 -19.1035 -18.9407 -18.9407 -14.1189 -14.1189 -14.0766 -14.0766 -12.6079 -12.6079 -12.5129 -12.5129 -12.2118 -12.2118 -12.1937 -12.1937 -10.4098 -10.4098 -9.9719 -9.9719 -7.6043 -7.6043 -6.7906 -6.7906 -6.0890 -6.0890 -5.9182 -5.9182 -5.1841 -5.1841 -4.9500 -4.9500 -2.9810 -2.9810 -2.9532 -2.9532 -2.9102 -2.9102 -2.5767 -2.5767 -2.4096 -2.4096 -2.3046 -2.3046 -1.8388 -1.8388 -1.6985 -1.6985 -1.4133 -1.4133 -1.0585 -1.0585 -0.8235 -0.8235 -0.7913 -0.7913 -0.7493 -0.7493 -0.5165 -0.5165 -0.4317 -0.4317 -0.3143 -0.3143 -0.0746 -0.0746 0.0314 0.0314 0.0723 0.0723 0.1691 0.1691 0.2446 0.2446 0.2814 0.2814 0.3621 0.3621 0.4159 0.4159 4.9401 4.9401 5.0017 5.0017 6.2798 6.2798 6.5066 6.5066 6.9525 6.9525 7.0932 7.0932 7.8749 7.8749 8.5683 8.5683 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 0.0000 0.0000 0.0000 0.0000 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 0.2972 0.3363 ( 11589 PWs) bands (ev): -21.6207 -21.6207 -21.4894 -21.4894 -19.1053 -19.1053 -18.9395 -18.9395 -14.1152 -14.1152 -14.0890 -14.0890 -12.5902 -12.5902 -12.5144 -12.5144 -12.2357 -12.2357 -12.1630 -12.1630 -10.4043 -10.4043 -9.9850 -9.9850 -7.6218 -7.6218 -6.8014 -6.8014 -6.0551 -6.0551 -5.9427 -5.9427 -5.2038 -5.2038 -4.9818 -4.9818 -3.0395 -3.0395 -2.9513 -2.9513 -2.8607 -2.8607 -2.5476 -2.5476 -2.4325 -2.4325 -2.2608 -2.2608 -1.7730 -1.7730 -1.5768 -1.5768 -1.3525 -1.3525 -1.1438 -1.1438 -0.8681 -0.8681 -0.6922 -0.6922 -0.6081 -0.6081 -0.5059 -0.5059 -0.4628 -0.4628 -0.4056 -0.4056 -0.0978 -0.0978 -0.0619 -0.0619 0.0289 0.0289 0.1455 0.1455 0.2415 0.2415 0.2688 0.2688 0.3088 0.3088 0.4294 0.4294 4.8388 4.8388 5.0723 5.0723 6.1159 6.1159 6.5705 6.5705 6.7684 6.7684 7.1382 7.1382 8.3399 8.3399 8.5009 8.5009 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 0.0000 0.0000 0.0000 0.0000 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 0.2972-0.2242 ( 11624 PWs) bands (ev): -21.6208 -21.6208 -21.4892 -21.4892 -19.1053 -19.1053 -18.9395 -18.9395 -14.1270 -14.1270 -14.0770 -14.0770 -12.5806 -12.5806 -12.5256 -12.5256 -12.2304 -12.2304 -12.1681 -12.1681 -10.3975 -10.3975 -9.9901 -9.9901 -7.6258 -7.6258 -6.8008 -6.8008 -6.0380 -6.0380 -5.9558 -5.9558 -5.2114 -5.2114 -4.9726 -4.9726 -3.0226 -3.0226 -2.9562 -2.9562 -2.8889 -2.8889 -2.5627 -2.5627 -2.4481 -2.4481 -2.1782 -2.1782 -1.7767 -1.7767 -1.6953 -1.6953 -1.2994 -1.2994 -1.0998 -1.0998 -0.9034 -0.9034 -0.6974 -0.6974 -0.6353 -0.6353 -0.5353 -0.5353 -0.3466 -0.3466 -0.3190 -0.3190 -0.1353 -0.1353 -0.0963 -0.0963 0.0463 0.0463 0.1232 0.1232 0.1942 0.1942 0.2701 0.2701 0.3023 0.3023 0.4441 0.4441 4.8264 4.8264 5.0615 5.0615 6.0436 6.0436 6.5989 6.5989 6.9273 6.9273 7.0699 7.0699 7.9846 7.9846 8.6267 8.6267 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 0.0000 0.0000 0.0000 0.0000 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 0.0873 0.0924 ( 11608 PWs) bands (ev): -21.6216 -21.6216 -21.4880 -21.4880 -19.1027 -19.1027 -18.9413 -18.9413 -14.1220 -14.1220 -14.0815 -14.0815 -12.5958 -12.5958 -12.4841 -12.4841 -12.2495 -12.2495 -12.1935 -12.1935 -10.4222 -10.4222 -9.9756 -9.9756 -7.6054 -7.6054 -6.7882 -6.7882 -6.0324 -6.0324 -5.9391 -5.9391 -5.1911 -5.1911 -4.9226 -4.9226 -3.0516 -3.0516 -2.9269 -2.9269 -2.8086 -2.8086 -2.5821 -2.5821 -2.3906 -2.3906 -2.3459 -2.3459 -1.8994 -1.8994 -1.6467 -1.6467 -1.2826 -1.2826 -1.1002 -1.1002 -0.9055 -0.9055 -0.8091 -0.8091 -0.6383 -0.6383 -0.5049 -0.5049 -0.4443 -0.4443 -0.3011 -0.3011 -0.1418 -0.1418 -0.0233 -0.0233 0.0220 0.0220 0.1552 0.1552 0.1921 0.1921 0.2699 0.2699 0.3086 0.3086 0.5021 0.5021 4.8276 4.8276 4.9732 4.9732 6.2780 6.2780 6.7092 6.7092 7.0429 7.0429 7.2068 7.2068 7.7892 7.7892 8.6258 8.6258 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 0.0000 0.0000 0.0000 0.0000 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 0.0873 0.3726 ( 11576 PWs) bands (ev): -21.6207 -21.6207 -21.4887 -21.4887 -19.1045 -19.1045 -18.9401 -18.9401 -14.1176 -14.1176 -14.0923 -14.0923 -12.5747 -12.5747 -12.4961 -12.4961 -12.2525 -12.2525 -12.1847 -12.1847 -10.4103 -10.4103 -9.9823 -9.9823 -7.6327 -7.6327 -6.7994 -6.7994 -6.0213 -6.0213 -5.9489 -5.9489 -5.2056 -5.2056 -4.9581 -4.9581 -3.0208 -3.0208 -2.8689 -2.8689 -2.8257 -2.8257 -2.6012 -2.6012 -2.3653 -2.3653 -2.2710 -2.2710 -1.8382 -1.8382 -1.6297 -1.6297 -1.3095 -1.3095 -1.1009 -1.1009 -0.8763 -0.8763 -0.8165 -0.8165 -0.6602 -0.6602 -0.4681 -0.4681 -0.4307 -0.4307 -0.3682 -0.3682 -0.1337 -0.1337 -0.1087 -0.1087 -0.0312 -0.0312 0.1138 0.1138 0.2465 0.2465 0.2816 0.2816 0.3784 0.3784 0.4230 0.4230 4.7904 4.7904 5.0269 5.0269 6.1675 6.1675 6.6691 6.6691 6.9780 6.9780 7.1223 7.1223 8.1888 8.1888 8.3230 8.3230 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 0.0000 0.0000 0.0000 0.0000 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 0.0873-0.1879 ( 11607 PWs) bands (ev): -21.6209 -21.6209 -21.4886 -21.4886 -19.1045 -19.1045 -18.9401 -18.9401 -14.1348 -14.1348 -14.0700 -14.0700 -12.5997 -12.5997 -12.4787 -12.4787 -12.2385 -12.2385 -12.2055 -12.2055 -10.4009 -10.4009 -9.9752 -9.9752 -7.6347 -7.6347 -6.7997 -6.7997 -6.0589 -6.0589 -5.9246 -5.9246 -5.2197 -5.2197 -4.9349 -4.9349 -3.0260 -3.0260 -2.8894 -2.8894 -2.8177 -2.8177 -2.6198 -2.6198 -2.3478 -2.3478 -2.2193 -2.2193 -1.7839 -1.7839 -1.7496 -1.7496 -1.3731 -1.3731 -1.0595 -1.0595 -0.8672 -0.8672 -0.7491 -0.7491 -0.6299 -0.6299 -0.4809 -0.4809 -0.4306 -0.4306 -0.2995 -0.2995 -0.2207 -0.2207 -0.1281 -0.1281 0.0115 0.0115 0.1390 0.1390 0.2480 0.2480 0.2843 0.2843 0.3008 0.3008 0.4333 0.4333 4.8437 4.8437 4.9556 4.9556 6.1831 6.1831 6.6295 6.6295 6.8951 6.8951 6.9942 6.9942 7.9471 7.9471 8.7318 8.7318 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 0.0000 0.0000 0.0000 0.0000 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 0.3845 0.1484 ( 11595 PWs) bands (ev): -21.6209 -21.6209 -21.4885 -21.4885 -19.1037 -19.1037 -18.9407 -18.9407 -14.1126 -14.1126 -14.0915 -14.0915 -12.5680 -12.5680 -12.5136 -12.5136 -12.2550 -12.2550 -12.1914 -12.1914 -10.4113 -10.4113 -9.9726 -9.9726 -7.6043 -7.6043 -6.7875 -6.7875 -6.0448 -6.0448 -5.9289 -5.9289 -5.1891 -5.1891 -4.9485 -4.9485 -3.0396 -3.0396 -2.8819 -2.8819 -2.8110 -2.8110 -2.6702 -2.6702 -2.4277 -2.4277 -2.2114 -2.2114 -1.7586 -1.7586 -1.7361 -1.7361 -1.4329 -1.4329 -1.0343 -1.0343 -0.9331 -0.9331 -0.7925 -0.7925 -0.7546 -0.7546 -0.4973 -0.4973 -0.4193 -0.4193 -0.3741 -0.3741 -0.1331 -0.1331 -0.0250 -0.0250 0.0178 0.0178 0.1390 0.1390 0.2553 0.2553 0.3392 0.3392 0.4038 0.4038 0.4361 0.4361 4.8572 4.8572 5.0156 5.0156 6.3135 6.3135 6.5730 6.5730 7.1076 7.1076 7.1599 7.1599 8.1625 8.1625 8.6540 8.6540 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 0.0000 0.0000 0.0000 0.0000 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 0.3845 0.4286 ( 11594 PWs) bands (ev): -21.6202 -21.6202 -21.4890 -21.4890 -19.1055 -19.1055 -18.9395 -18.9395 -14.1277 -14.1277 -14.0830 -14.0830 -12.5522 -12.5522 -12.5205 -12.5205 -12.2587 -12.2587 -12.1789 -12.1789 -10.3999 -10.3999 -9.9859 -9.9859 -7.6237 -7.6237 -6.7977 -6.7977 -6.0114 -6.0114 -5.9617 -5.9617 -5.2275 -5.2275 -4.9557 -4.9557 -3.0425 -3.0425 -2.8604 -2.8604 -2.8245 -2.8245 -2.5605 -2.5605 -2.4683 -2.4683 -2.1957 -2.1957 -1.7372 -1.7372 -1.6491 -1.6491 -1.3705 -1.3705 -1.1708 -1.1708 -0.9557 -0.9557 -0.7403 -0.7403 -0.6079 -0.6079 -0.5089 -0.5089 -0.4094 -0.4094 -0.3205 -0.3205 -0.1809 -0.1809 -0.1470 -0.1470 -0.0430 -0.0430 0.1273 0.1273 0.2297 0.2297 0.3249 0.3249 0.3806 0.3806 0.4538 0.4538 4.8273 4.8273 5.0754 5.0754 6.1666 6.1666 6.5231 6.5231 6.9478 6.9478 7.1084 7.1084 8.2555 8.2555 8.4685 8.4685 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 0.0000 0.0000 0.0000 0.0000 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 0.3845-0.1319 ( 11616 PWs) bands (ev): -21.6202 -21.6202 -21.4891 -21.4891 -19.1055 -19.1055 -18.9395 -18.9395 -14.1292 -14.1292 -14.0766 -14.0766 -12.5744 -12.5744 -12.5077 -12.5077 -12.2331 -12.2331 -12.2113 -12.2113 -10.3911 -10.3911 -9.9730 -9.9730 -7.6300 -7.6300 -6.7988 -6.7988 -6.0701 -6.0701 -5.9175 -5.9175 -5.2063 -5.2063 -4.9753 -4.9753 -3.0542 -3.0542 -2.8709 -2.8709 -2.8172 -2.8172 -2.5850 -2.5850 -2.3098 -2.3098 -2.2472 -2.2472 -1.8344 -1.8344 -1.6336 -1.6336 -1.4394 -1.4394 -1.0823 -1.0823 -0.8460 -0.8460 -0.7193 -0.7193 -0.5982 -0.5982 -0.5603 -0.5603 -0.4565 -0.4565 -0.3797 -0.3797 -0.2593 -0.2593 -0.1425 -0.1425 0.0520 0.0520 0.1635 0.1635 0.2622 0.2622 0.3328 0.3328 0.3498 0.3498 0.4090 0.4090 4.8920 4.8920 4.9930 4.9930 6.1501 6.1501 6.5515 6.5515 6.8334 6.8334 7.1304 7.1304 8.0727 8.0727 8.7382 8.7382 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2099 0.0364 ( 11595 PWs) bands (ev): -21.6213 -21.6213 -21.4883 -21.4883 -19.1028 -19.1028 -18.9409 -18.9409 -14.1237 -14.1237 -14.0792 -14.0792 -12.6071 -12.6071 -12.4834 -12.4834 -12.2459 -12.2459 -12.1984 -12.1984 -10.4037 -10.4037 -9.9755 -9.9755 -7.6035 -7.6035 -6.7909 -6.7909 -6.0276 -6.0276 -5.9428 -5.9428 -5.1876 -5.1876 -4.8998 -4.8998 -3.0268 -3.0268 -2.9257 -2.9257 -2.8430 -2.8430 -2.5873 -2.5873 -2.5309 -2.5309 -2.2458 -2.2458 -1.9295 -1.9295 -1.7079 -1.7079 -1.3321 -1.3321 -1.0316 -1.0316 -0.9779 -0.9779 -0.7859 -0.7859 -0.6841 -0.6841 -0.6087 -0.6087 -0.3593 -0.3593 -0.2247 -0.2247 -0.0751 -0.0751 -0.0050 -0.0050 0.0428 0.0428 0.1263 0.1263 0.2306 0.2306 0.2811 0.2811 0.3495 0.3495 0.5059 0.5059 4.8646 4.8646 5.0295 5.0295 6.3603 6.3603 6.6894 6.6894 7.0196 7.0196 7.0668 7.0668 7.8885 7.8885 8.5016 8.5016 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2099 0.3166 ( 11616 PWs) bands (ev): -21.6205 -21.6205 -21.4890 -21.4890 -19.1046 -19.1046 -18.9397 -18.9397 -14.1173 -14.1173 -14.0924 -14.0924 -12.5877 -12.5877 -12.4928 -12.4928 -12.2578 -12.2578 -12.1803 -12.1803 -10.3931 -10.3931 -9.9828 -9.9828 -7.6277 -7.6277 -6.8020 -6.8020 -6.0232 -6.0232 -5.9476 -5.9476 -5.1894 -5.1894 -4.9502 -4.9502 -2.9960 -2.9960 -2.8895 -2.8895 -2.8656 -2.8656 -2.6024 -2.6024 -2.5242 -2.5242 -2.1466 -2.1466 -1.8128 -1.8128 -1.7036 -1.7036 -1.3589 -1.3589 -1.1660 -1.1660 -0.8909 -0.8909 -0.7347 -0.7347 -0.6270 -0.6270 -0.5446 -0.5446 -0.3706 -0.3706 -0.2826 -0.2826 -0.1455 -0.1455 -0.1129 -0.1129 -0.0086 -0.0086 0.1433 0.1433 0.2331 0.2331 0.2874 0.2874 0.3523 0.3523 0.4904 0.4904 4.8446 4.8446 5.0728 5.0728 6.2069 6.2069 6.6808 6.6808 6.8452 6.8452 7.1231 7.1231 8.0824 8.0824 8.4607 8.4607 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2099-0.2439 ( 11619 PWs) bands (ev): -21.6204 -21.6204 -21.4891 -21.4891 -19.1046 -19.1046 -18.9397 -18.9397 -14.1219 -14.1219 -14.0827 -14.0827 -12.6187 -12.6187 -12.4693 -12.4693 -12.2401 -12.2401 -12.2035 -12.2035 -10.3920 -10.3920 -9.9688 -9.9688 -7.6260 -7.6260 -6.8034 -6.8034 -6.0721 -6.0721 -5.9159 -5.9159 -5.1829 -5.1829 -4.9526 -4.9526 -3.0373 -3.0373 -2.9049 -2.9049 -2.8363 -2.8363 -2.5475 -2.5475 -2.4334 -2.4334 -2.2849 -2.2849 -1.8322 -1.8322 -1.6683 -1.6683 -1.3078 -1.3078 -1.1442 -1.1442 -0.8403 -0.8403 -0.7968 -0.7968 -0.6706 -0.6706 -0.5714 -0.5714 -0.3902 -0.3902 -0.3444 -0.3444 -0.1830 -0.1830 -0.1055 -0.1055 0.1103 0.1103 0.1772 0.1772 0.2620 0.2620 0.3086 0.3086 0.3809 0.3809 0.3930 0.3930 4.9242 4.9242 4.9926 4.9926 6.3096 6.3096 6.6251 6.6251 6.6974 6.6974 6.9618 6.9618 8.3233 8.3233 8.4555 8.4556 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1746-0.1847 ( 11578 PWs) bands (ev): -21.6209 -21.6209 -21.4879 -21.4879 -19.1033 -19.1033 -18.9413 -18.9413 -14.1078 -14.1078 -14.1045 -14.1045 -12.5374 -12.5374 -12.5010 -12.5010 -12.2803 -12.2803 -12.2032 -12.2032 -10.4264 -10.4264 -9.9756 -9.9756 -7.6062 -7.6062 -6.7838 -6.7838 -5.9890 -5.9890 -5.9540 -5.9540 -5.1964 -5.1964 -4.9445 -4.9445 -3.0399 -3.0399 -2.8512 -2.8512 -2.6888 -2.6888 -2.5680 -2.5680 -2.4501 -2.4501 -2.3555 -2.3555 -1.7215 -1.7215 -1.7132 -1.7132 -1.3693 -1.3693 -1.1195 -1.1195 -0.9738 -0.9738 -0.8338 -0.8338 -0.6886 -0.6886 -0.5836 -0.5836 -0.4943 -0.4943 -0.2451 -0.2451 -0.1427 -0.1427 -0.1051 -0.1051 0.0175 0.0175 0.1178 0.1178 0.2128 0.2128 0.2492 0.2492 0.4549 0.4549 0.4840 0.4840 4.7909 4.7909 5.0132 5.0132 6.2706 6.2706 6.7455 6.7455 7.1380 7.1380 7.2057 7.2057 8.3058 8.3058 8.4116 8.4116 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1746 0.0955 ( 11617 PWs) bands (ev): -21.6202 -21.6202 -21.4884 -21.4884 -19.1051 -19.1051 -18.9401 -18.9401 -14.1356 -14.1356 -14.0765 -14.0765 -12.5525 -12.5525 -12.4844 -12.4844 -12.2679 -12.2679 -12.2222 -12.2222 -10.4014 -10.4014 -9.9722 -9.9722 -7.6363 -7.6363 -6.7950 -6.7950 -6.0342 -6.0342 -5.9257 -5.9257 -5.2310 -5.2310 -4.9443 -4.9443 -3.0414 -3.0414 -2.8103 -2.8103 -2.7024 -2.7024 -2.6374 -2.6374 -2.3094 -2.3094 -2.2641 -2.2641 -1.7995 -1.7995 -1.6715 -1.6715 -1.3870 -1.3870 -1.0985 -1.0985 -0.9610 -0.9610 -0.7361 -0.7361 -0.6070 -0.6070 -0.5816 -0.5816 -0.4744 -0.4744 -0.3427 -0.3427 -0.2607 -0.2607 -0.0372 -0.0372 0.0160 0.0160 0.0997 0.0997 0.1922 0.1922 0.2213 0.2213 0.3906 0.3906 0.4684 0.4684 4.8015 4.8015 4.9410 4.9410 6.2166 6.2166 6.5709 6.5709 7.0312 7.0312 7.1466 7.1466 8.2583 8.2583 8.6651 8.6651 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 0.0000 0.0000 0.0000 0.0000 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 0.1226-0.1287 ( 11592 PWs) bands (ev): -21.6207 -21.6207 -21.4882 -21.4882 -19.1030 -19.1030 -18.9410 -18.9410 -14.1185 -14.1185 -14.0930 -14.0930 -12.5652 -12.5652 -12.4853 -12.4853 -12.2840 -12.2840 -12.2020 -12.2020 -10.4052 -10.4052 -9.9754 -9.9754 -7.6044 -7.6044 -6.7877 -6.7877 -5.9800 -5.9800 -5.9608 -5.9608 -5.1961 -5.1961 -4.8977 -4.8977 -3.0413 -3.0413 -2.8288 -2.8288 -2.7265 -2.7265 -2.6253 -2.6253 -2.5646 -2.5646 -2.2717 -2.2717 -1.8370 -1.8370 -1.6839 -1.6839 -1.4199 -1.4199 -1.2187 -1.2187 -0.9098 -0.9098 -0.8759 -0.8759 -0.6339 -0.6339 -0.4962 -0.4962 -0.4585 -0.4585 -0.2158 -0.2158 -0.1545 -0.1545 -0.0968 -0.0968 -0.0230 -0.0230 0.1458 0.1458 0.2154 0.2154 0.3087 0.3087 0.4644 0.4644 0.5426 0.5426 4.8459 4.8459 5.0696 5.0696 6.3840 6.3840 6.7703 6.7703 6.9838 6.9838 7.1924 7.1924 8.1969 8.1969 8.4576 8.4576 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 0.0000 0.0000 0.0000 0.0000 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 0.1226 0.1515 ( 11615 PWs) bands (ev): -21.6199 -21.6199 -21.4888 -21.4888 -19.1048 -19.1048 -18.9397 -18.9397 -14.1311 -14.1311 -14.0802 -14.0802 -12.5884 -12.5884 -12.4628 -12.4628 -12.2649 -12.2649 -12.2225 -12.2225 -10.3876 -10.3876 -9.9693 -9.9693 -7.6281 -7.6281 -6.7997 -6.7997 -6.0359 -6.0359 -5.9247 -5.9247 -5.2079 -5.2079 -4.9251 -4.9251 -3.0933 -3.0933 -2.8265 -2.8265 -2.7149 -2.7149 -2.5745 -2.5745 -2.4651 -2.4651 -2.2572 -2.2572 -1.7910 -1.7910 -1.7065 -1.7065 -1.3323 -1.3323 -1.2170 -1.2170 -0.9196 -0.9196 -0.7755 -0.7755 -0.6069 -0.6069 -0.5701 -0.5701 -0.4007 -0.4007 -0.2640 -0.2640 -0.2409 -0.2409 -0.1087 -0.1087 -0.0806 -0.0806 0.1295 0.1295 0.2774 0.2774 0.2920 0.2920 0.4303 0.4303 0.4842 0.4842 4.8648 4.8648 5.0022 5.0022 6.3606 6.3606 6.6046 6.6046 6.8681 6.8681 7.0013 7.0013 8.3341 8.3341 8.4984 8.4984 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 0.0000 0.0000 0.0000 0.0000 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 0.1226-0.4090 ( 11620 PWs) bands (ev): -21.6199 -21.6199 -21.4889 -21.4889 -19.1048 -19.1048 -18.9398 -18.9398 -14.1228 -14.1228 -14.0885 -14.0885 -12.5855 -12.5855 -12.4634 -12.4634 -12.2701 -12.2701 -12.2212 -12.2212 -10.3861 -10.3861 -9.9669 -9.9669 -7.6323 -7.6323 -6.8000 -6.8000 -6.0449 -6.0449 -5.9151 -5.9151 -5.1821 -5.1821 -4.9564 -4.9564 -3.0775 -3.0775 -2.8093 -2.8093 -2.7135 -2.7135 -2.6146 -2.6146 -2.4946 -2.4946 -2.1783 -2.1783 -1.8503 -1.8503 -1.6646 -1.6646 -1.3811 -1.3811 -1.1512 -1.1512 -0.8820 -0.8820 -0.8112 -0.8112 -0.6521 -0.6521 -0.5286 -0.5286 -0.4526 -0.4526 -0.3452 -0.3452 -0.1768 -0.1768 -0.1516 -0.1516 -0.0679 -0.0679 0.1626 0.1626 0.2935 0.2935 0.3565 0.3565 0.4036 0.4036 0.4623 0.4623 4.8829 4.8829 4.9722 4.9722 6.2961 6.2961 6.7057 6.7057 6.8924 6.8924 7.0024 7.0024 8.3868 8.3868 8.5032 8.5032 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 0.0000 0.0000 0.0000 0.0000 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 1.1617 ev ! total energy = -389.99242599 Ry Harris-Foulkes estimate = -389.99242600 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.64359047 Ry hartree contribution = 128.59974531 Ry xc contribution = -110.86615498 Ry ewald contribution = -217.08242585 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file AlSCl3O2.save init_run : 4.10s CPU 4.34s WALL ( 1 calls) electrons : 148.25s CPU 153.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 2.88s WALL ( 1 calls) potinit : 0.19s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 123.44s CPU 124.44s WALL ( 13 calls) sum_band : 20.18s CPU 22.01s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.16s CPU 0.15s WALL ( 14 calls) newd : 4.54s CPU 6.58s WALL ( 14 calls) mix_rho : 0.12s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.63s WALL ( 513 calls) cegterg : 114.82s CPU 115.64s WALL ( 247 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.06s WALL ( 247 calls) addusdens : 3.21s CPU 4.88s WALL ( 13 calls) Called by *egterg: h_psi : 72.35s CPU 73.01s WALL ( 1177 calls) s_psi : 8.74s CPU 8.66s WALL ( 1177 calls) g_psi : 0.20s CPU 0.19s WALL ( 911 calls) cdiaghg : 19.99s CPU 20.28s WALL ( 1158 calls) cegterg:over : 5.71s CPU 5.67s WALL ( 911 calls) cegterg:upda : 4.81s CPU 4.86s WALL ( 911 calls) cegterg:last : 1.63s CPU 1.57s WALL ( 247 calls) cdiaghg:chol : 1.16s CPU 1.22s WALL ( 1158 calls) cdiaghg:inve : 0.91s CPU 0.91s WALL ( 1158 calls) cdiaghg:para : 1.56s CPU 1.62s WALL ( 2316 calls) Called by h_psi: h_psi:vloc : 53.72s CPU 54.28s WALL ( 1177 calls) h_psi:vnl : 18.35s CPU 18.43s WALL ( 1177 calls) add_vuspsi : 9.60s CPU 9.74s WALL ( 1177 calls) General routines calbec : 11.72s CPU 11.65s WALL ( 1424 calls) fft : 0.46s CPU 0.45s WALL ( 418 calls) ffts : 0.03s CPU 0.04s WALL ( 108 calls) fftw : 58.21s CPU 58.81s WALL ( 335152 calls) interpolate : 0.12s CPU 0.12s WALL ( 108 calls) Parallel routines fft_scatter : 19.61s CPU 20.09s WALL ( 335678 calls) PWSCF : 2m38.56s CPU 2m45.44s WALL This run was terminated on: 19:17:57 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=