Program PWSCF v.5.1.1 starts on 8Dec2015 at 5:16:44 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 30 8 1674 1376 202 Max 35 31 9 1681 1392 207 Sum 1639 1449 405 80527 66417 9789 bravais-lattice index = 14 lattice parameter (alat) = 10.6014 a.u. unit-cell volume = 1942.6341 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.601363 celldm(2)= 1.010695 celldm(3)= 1.613191 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 1.010695 0.000000 ) a(3) = ( 0.000000 0.000000 1.613191 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.989418 -0.000000 ) b(3) = ( 0.000000 0.000000 0.619890 ) PseudoPot. # 1 for S read from file: /home/autes/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 Al read from file: /home/autes/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. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 -E -1 Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2066298), wk = 0.0266667 k( 3) = ( 0.0000000 0.1978836 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1978836 0.2066298), wk = 0.0533333 k( 5) = ( 0.0000000 0.3957672 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3957672 0.2066298), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.2066298), wk = 0.0533333 k( 9) = ( 0.2000000 0.1978836 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1978836 0.2066298), wk = 0.1066667 k( 11) = ( 0.2000000 0.3957672 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3957672 0.2066298), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.2066298), wk = 0.0533333 k( 15) = ( 0.4000000 0.1978836 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1978836 0.2066298), wk = 0.1066667 k( 17) = ( 0.4000000 0.3957672 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3957672 0.2066298), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 80527 G-vectors FFT dimensions: ( 45, 48, 75) Smooth grid: 66417 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 356, 76) NL pseudopotentials 1.11 Mb ( 178, 408) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1680) G-vector shells 0.01 Mb ( 857) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 356, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.95 Mb ( 408, 2, 76) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 63.99490, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 44.8 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 1.2 total cpu time spent up to now is 76.3 secs total energy = -206.00546398 Ry Harris-Foulkes estimate = -206.19449239 Ry estimated scf accuracy < 0.58346997 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-04, avg # of iterations = 1.3 total cpu time spent up to now is 91.2 secs total energy = -206.01182732 Ry Harris-Foulkes estimate = -206.05076932 Ry estimated scf accuracy < 0.13458723 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.9 total cpu time spent up to now is 106.1 secs total energy = -206.02635480 Ry Harris-Foulkes estimate = -206.02888610 Ry estimated scf accuracy < 0.02231745 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 5.9 total cpu time spent up to now is 122.5 secs total energy = -206.02831913 Ry Harris-Foulkes estimate = -206.02825120 Ry estimated scf accuracy < 0.00448770 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 6.1 total cpu time spent up to now is 138.8 secs total energy = -206.02847061 Ry Harris-Foulkes estimate = -206.02854512 Ry estimated scf accuracy < 0.00075953 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 5.6 total cpu time spent up to now is 159.3 secs total energy = -206.02853769 Ry Harris-Foulkes estimate = -206.02856287 Ry estimated scf accuracy < 0.00005679 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.87E-08, avg # of iterations = 2.8 total cpu time spent up to now is 175.3 secs total energy = -206.02855212 Ry Harris-Foulkes estimate = -206.02855773 Ry estimated scf accuracy < 0.00001605 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 3.2 total cpu time spent up to now is 194.5 secs total energy = -206.02855556 Ry Harris-Foulkes estimate = -206.02855758 Ry estimated scf accuracy < 0.00000595 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-09, avg # of iterations = 2.1 total cpu time spent up to now is 211.7 secs total energy = -206.02855673 Ry Harris-Foulkes estimate = -206.02855671 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-10, avg # of iterations = 2.4 total cpu time spent up to now is 229.5 secs total energy = -206.02855681 Ry Harris-Foulkes estimate = -206.02855680 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-11, avg # of iterations = 2.3 total cpu time spent up to now is 247.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8275 PWs) bands (ev): -12.1396 -12.1396 -11.7390 -11.7390 -9.5224 -9.5224 -9.4327 -9.4327 -9.2403 -9.2403 -8.8463 -8.8463 -8.8354 -8.8354 -8.6425 -8.6425 -5.8132 -5.8132 -5.3716 -5.3716 -1.8800 -1.8800 -1.7876 -1.7876 -1.7818 -1.7818 -1.4784 -1.4784 -1.3729 -1.3729 -1.2141 -1.2141 -1.1515 -1.1515 -0.9598 -0.9598 0.6772 0.6772 0.8146 0.8146 0.8879 0.8879 0.9237 0.9237 0.9424 0.9424 1.2374 1.2374 1.2945 1.2945 1.4210 1.4210 1.4530 1.4530 1.9386 1.9386 2.1343 2.1343 2.7036 2.7036 2.7369 2.7369 2.8571 2.8571 4.8204 4.8204 5.8959 5.8959 6.2936 6.2936 6.4717 6.4717 6.8474 6.8474 7.2508 7.2508 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 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 0.2066 ( 8282 PWs) bands (ev): -12.1158 -12.1158 -11.7758 -11.7758 -9.5214 -9.5214 -9.4314 -9.4314 -9.0955 -9.0954 -8.8495 -8.8495 -8.8357 -8.8357 -8.7917 -8.7915 -5.7781 -5.7780 -5.3847 -5.3847 -1.8402 -1.8399 -1.7492 -1.7471 -1.7424 -1.7420 -1.6007 -1.5984 -1.3374 -1.3338 -1.2232 -1.2231 -1.1881 -1.1835 -0.9550 -0.9543 0.6169 0.6180 0.6784 0.6822 0.7808 0.7871 0.9245 0.9290 1.0710 1.0770 1.2360 1.2471 1.3524 1.3528 1.4054 1.4125 1.7368 1.7401 1.9944 1.9983 2.2014 2.2034 2.3473 2.3479 2.6751 2.6803 2.8493 2.8522 4.8721 4.8730 5.8572 5.8604 6.4784 6.4797 6.6704 6.6720 7.1080 7.1096 7.1958 7.1991 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 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 0.1979-0.0000 ( 8293 PWs) bands (ev): -12.0683 -12.0683 -11.7358 -11.7358 -9.7181 -9.7181 -9.4332 -9.4330 -9.2041 -9.2033 -8.8781 -8.8781 -8.8439 -8.8419 -8.6615 -8.6603 -5.7688 -5.7688 -5.1170 -5.1169 -1.9746 -1.9730 -1.8039 -1.8030 -1.6667 -1.6664 -1.4899 -1.4842 -1.4780 -1.4682 -1.3923 -1.3825 -1.1639 -1.1638 -1.0029 -1.0017 0.6936 0.6965 0.7281 0.7338 0.8547 0.8557 0.8967 0.9101 1.1265 1.1307 1.2223 1.2442 1.3699 1.3740 1.3966 1.3989 1.5493 1.5515 1.9800 1.9814 2.2079 2.2189 2.5980 2.6171 2.6671 2.6679 2.8172 2.8226 4.9653 4.9668 5.9011 5.9048 6.4571 6.4572 6.4801 6.4819 6.9279 6.9279 7.2644 7.2666 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 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 0.1979 0.2066 ( 8294 PWs) bands (ev): -12.0466 -12.0466 -11.7662 -11.7662 -9.7338 -9.7337 -9.4297 -9.4297 -9.0673 -9.0666 -8.9020 -8.9015 -8.8303 -8.8290 -8.7773 -8.7760 -5.7511 -5.7511 -5.1206 -5.1205 -1.9600 -1.9576 -1.7942 -1.7934 -1.7837 -1.7821 -1.5190 -1.5042 -1.4454 -1.4332 -1.2953 -1.2888 -1.1536 -1.1463 -0.9972 -0.9925 0.5970 0.6030 0.7631 0.7676 0.7829 0.7850 0.9490 0.9664 1.0841 1.0957 1.1076 1.1230 1.3339 1.3600 1.4650 1.4800 1.6866 1.7002 2.0845 2.0887 2.2048 2.2241 2.4922 2.5213 2.6637 2.6739 2.7812 2.7864 4.9846 4.9872 5.8661 5.8718 6.5703 6.5744 6.6277 6.6307 7.0925 7.0982 7.1731 7.1744 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 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 0.3958-0.0000 ( 8314 PWs) bands (ev): -11.9185 -11.9184 -11.7485 -11.7485 -10.0245 -10.0245 -9.4315 -9.4314 -9.1367 -9.1360 -8.9291 -8.9291 -8.8646 -8.8628 -8.6929 -8.6918 -5.7135 -5.7135 -4.6932 -4.6931 -2.0806 -2.0794 -1.8171 -1.8167 -1.7813 -1.7813 -1.6714 -1.6695 -1.5033 -1.5017 -1.1528 -1.1472 -1.1316 -1.1303 -1.0710 -1.0661 0.1247 0.1266 0.5357 0.5369 0.5627 0.5638 1.1171 1.1319 1.1680 1.1702 1.4363 1.4399 1.4562 1.4712 1.6455 1.6488 1.8205 1.8247 2.1842 2.1870 2.3212 2.3241 2.4007 2.4157 2.4727 2.4956 2.9075 2.9076 5.1659 5.1670 5.8972 5.8997 6.4824 6.4842 6.7633 6.7642 7.0781 7.0786 7.1102 7.1108 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 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 0.3958 0.2066 ( 8309 PWs) bands (ev): -11.9101 -11.9101 -11.7553 -11.7553 -10.0578 -10.0578 -9.4265 -9.4264 -9.0234 -9.0226 -8.9760 -8.9754 -8.8161 -8.8147 -8.7792 -8.7779 -5.7126 -5.7126 -4.6946 -4.6945 -2.0304 -2.0276 -1.9969 -1.9959 -1.8399 -1.8396 -1.6114 -1.6090 -1.3698 -1.3635 -1.1818 -1.1712 -1.1138 -1.1090 -1.0695 -1.0674 0.1504 0.1514 0.5725 0.5751 0.6863 0.6886 0.9025 0.9091 1.0523 1.0668 1.4009 1.4179 1.5895 1.6027 1.6760 1.6929 1.8554 1.8734 2.1427 2.1605 2.2685 2.2928 2.4357 2.4413 2.5314 2.5446 2.8399 2.8422 5.1783 5.1798 5.8708 5.8741 6.5867 6.5904 6.8345 6.8374 7.0105 7.0225 7.1314 7.1416 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 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 ( 8295 PWs) bands (ev): -12.1196 -12.1196 -11.6545 -11.6545 -9.6901 -9.6901 -9.5193 -9.5192 -9.2039 -9.2036 -8.8685 -8.8684 -8.8574 -8.8572 -8.6590 -8.6586 -5.5472 -5.5470 -5.3207 -5.3205 -1.9706 -1.9698 -1.9675 -1.9648 -1.5662 -1.5643 -1.5006 -1.4960 -1.4600 -1.4545 -1.2216 -1.2165 -1.2138 -1.2130 -1.0450 -1.0407 0.5538 0.5576 0.6269 0.6340 0.9564 0.9622 1.0475 1.0511 1.1351 1.1410 1.2766 1.2781 1.3378 1.3391 1.4900 1.4929 1.5134 1.5243 2.0339 2.0394 2.0842 2.0888 2.5236 2.5256 2.6016 2.6077 2.9717 2.9758 4.9531 4.9558 5.9768 5.9793 6.3391 6.3404 6.5660 6.5669 6.7680 6.7681 7.2956 7.2973 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 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 0.2066 ( 8296 PWs) bands (ev): -12.1018 -12.1018 -11.6844 -11.6844 -9.6890 -9.6889 -9.5166 -9.5165 -9.0752 -9.0749 -8.8858 -8.8857 -8.8458 -8.8458 -8.7869 -8.7866 -5.5011 -5.5010 -5.3533 -5.3532 -1.9524 -1.9516 -1.8143 -1.8121 -1.6105 -1.6042 -1.5560 -1.5536 -1.4560 -1.4469 -1.3521 -1.3433 -1.1976 -1.1899 -1.0490 -1.0445 0.5791 0.5893 0.6441 0.6464 0.9159 0.9248 0.9513 0.9667 1.2068 1.2255 1.2571 1.2618 1.2884 1.3050 1.4697 1.4782 1.6115 1.6280 2.0600 2.0691 2.1263 2.1391 2.4581 2.4719 2.6173 2.6312 2.9399 2.9427 4.8544 4.8570 5.9568 5.9606 6.4900 6.4974 6.6494 6.6547 7.0340 7.0385 7.2684 7.2715 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 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 0.1979-0.0000 ( 8296 PWs) bands (ev): -12.0489 -12.0489 -11.6518 -11.6518 -9.7117 -9.7116 -9.6833 -9.6833 -9.1740 -9.1733 -8.8872 -8.8867 -8.8678 -8.8665 -8.6840 -8.6829 -5.4928 -5.4927 -5.0962 -5.0960 -2.0592 -2.0581 -1.8921 -1.8901 -1.6414 -1.6345 -1.5280 -1.5270 -1.4821 -1.4680 -1.4423 -1.4320 -1.1793 -1.1750 -1.0948 -1.0848 0.6162 0.6365 0.7860 0.7978 0.8819 0.8943 0.9992 1.0234 1.1929 1.1986 1.3041 1.3107 1.3584 1.3659 1.5044 1.5125 1.6975 1.7135 1.8032 1.8092 2.3257 2.3287 2.4707 2.4829 2.6408 2.6475 2.8477 2.8516 4.9963 4.9979 5.8983 5.9019 6.4624 6.4639 6.5973 6.5990 6.8444 6.8457 7.2969 7.3044 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 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 0.1979 0.2066 ( 8301 PWs) bands (ev): -12.0332 -12.0332 -11.6754 -11.6754 -9.7251 -9.7250 -9.6812 -9.6811 -9.0520 -9.0514 -8.9000 -8.8995 -8.8647 -8.8637 -8.7839 -8.7829 -5.4801 -5.4801 -5.0997 -5.0996 -2.0179 -2.0168 -1.8474 -1.8460 -1.7135 -1.7097 -1.5562 -1.5461 -1.5173 -1.5148 -1.3741 -1.3651 -1.2042 -1.1934 -1.0983 -1.0882 0.6103 0.6279 0.7425 0.7588 0.9017 0.9107 0.9906 0.9958 1.0961 1.1008 1.3411 1.3481 1.3891 1.3962 1.5262 1.5345 1.6937 1.7052 1.8388 1.8581 2.3895 2.4012 2.4635 2.4734 2.6694 2.6769 2.8302 2.8356 4.8844 4.8866 5.8990 5.9041 6.5393 6.5426 6.6371 6.6397 7.0072 7.0100 7.2520 7.2534 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 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 0.3958-0.0000 ( 8302 PWs) bands (ev): -11.9048 -11.9048 -11.6608 -11.6608 -10.0137 -10.0136 -9.6729 -9.6729 -9.1131 -9.1124 -8.9272 -8.9271 -8.8817 -8.8799 -8.7272 -8.7261 -5.4519 -5.4519 -4.6950 -4.6950 -2.1756 -2.1747 -1.9018 -1.9001 -1.8107 -1.8084 -1.5757 -1.5745 -1.4928 -1.4873 -1.3718 -1.3601 -1.2386 -1.2328 -1.0628 -1.0608 0.1429 0.1459 0.8216 0.8387 0.8496 0.8639 0.9036 0.9151 1.2717 1.2863 1.4132 1.4400 1.5247 1.5534 1.6298 1.6324 1.8665 1.8896 2.1515 2.1638 2.3668 2.3864 2.4577 2.4632 2.4789 2.4911 2.8735 2.8778 5.0735 5.0749 5.8304 5.8322 6.5296 6.5371 6.6680 6.6756 6.9776 6.9784 6.9959 7.0042 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 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 0.3958 0.2066 ( 8311 PWs) bands (ev): -11.8998 -11.8998 -11.6641 -11.6641 -10.0427 -10.0426 -9.6713 -9.6713 -9.0139 -9.0130 -8.9619 -8.9613 -8.8462 -8.8449 -8.7990 -8.7978 -5.4605 -5.4605 -4.6816 -4.6816 -2.0884 -2.0867 -2.0005 -1.9981 -1.8353 -1.8325 -1.6859 -1.6836 -1.4729 -1.4655 -1.3218 -1.3127 -1.1685 -1.1636 -1.0909 -1.0886 0.1613 0.1633 0.7030 0.7236 0.9055 0.9168 0.9411 0.9588 1.2529 1.2578 1.4817 1.4975 1.5845 1.5907 1.7053 1.7185 1.8367 1.8504 2.0643 2.0751 2.3237 2.3435 2.4423 2.4583 2.6423 2.6544 2.7829 2.7873 4.9619 4.9661 5.8550 5.8580 6.4724 6.4765 6.7109 6.7158 6.9985 7.0048 7.1307 7.1398 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 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 ( 8312 PWs) bands (ev): -12.0902 -12.0902 -11.4667 -11.4667 -10.1138 -10.1138 -9.5131 -9.5131 -9.1330 -9.1329 -8.9206 -8.9206 -8.8866 -8.8864 -8.6866 -8.6863 -5.3499 -5.3498 -5.0304 -5.0304 -2.1946 -2.1936 -1.9595 -1.9589 -1.7204 -1.7181 -1.4649 -1.4590 -1.4083 -1.4005 -1.2265 -1.2227 -1.1424 -1.1417 -1.1154 -1.1127 0.1508 0.1575 0.4841 0.4844 0.8422 0.8488 0.9238 0.9277 1.3641 1.3711 1.4358 1.4382 1.4703 1.4719 1.4938 1.5023 2.0247 2.0487 2.0897 2.0979 2.2635 2.2756 2.2957 2.3035 2.3906 2.3943 3.1399 3.1416 4.8708 4.8715 6.2669 6.2669 6.3251 6.3271 6.5953 6.5959 6.6059 6.6091 7.4701 7.5880 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 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 0.2066 ( 8300 PWs) bands (ev): -12.0800 -12.0800 -11.4874 -11.4874 -10.1124 -10.1124 -9.5086 -9.5086 -9.0290 -9.0287 -8.9657 -8.9654 -8.8399 -8.8398 -8.7931 -8.7929 -5.3421 -5.3420 -5.0396 -5.0396 -2.1577 -2.1569 -1.8333 -1.8290 -1.6947 -1.6880 -1.6037 -1.5995 -1.4065 -1.3892 -1.2800 -1.2773 -1.1457 -1.1419 -1.1131 -1.1088 0.0576 0.0619 0.5798 0.5902 0.7424 0.7520 1.0251 1.0403 1.1515 1.1630 1.3269 1.3430 1.5528 1.5591 1.7295 1.7427 1.9491 1.9653 2.0529 2.0610 2.2037 2.2180 2.3711 2.3814 2.5048 2.5130 3.0775 3.0792 4.9125 4.9155 6.1554 6.1587 6.3934 6.3992 6.6841 6.6882 6.7785 6.7814 7.3961 7.3981 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 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 0.1979-0.0000 ( 8300 PWs) bands (ev): -12.0214 -12.0214 -11.4649 -11.4649 -10.1006 -10.1006 -9.6999 -9.6999 -9.1104 -9.1097 -8.9184 -8.9169 -8.8996 -8.8995 -8.7213 -8.7205 -5.1323 -5.1321 -5.0071 -5.0069 -2.1217 -2.1211 -2.0330 -2.0315 -1.8712 -1.8687 -1.5367 -1.5306 -1.5210 -1.5107 -1.2422 -1.2386 -1.1746 -1.1732 -1.1038 -1.0927 0.1495 0.1521 0.6300 0.6550 0.8739 0.8820 1.1700 1.1899 1.2305 1.2427 1.5157 1.5193 1.5683 1.5819 1.6170 1.6228 1.8625 1.8776 2.0698 2.0899 2.2771 2.2836 2.3920 2.4032 2.4676 2.4822 3.0518 3.0550 4.8505 4.8524 5.9393 5.9412 6.4319 6.4426 6.5296 6.5356 6.7693 6.7809 7.3770 7.3819 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 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 0.1979 0.2066 ( 8284 PWs) bands (ev): -12.0128 -12.0128 -11.4802 -11.4802 -10.0999 -10.0998 -9.7068 -9.7068 -9.0163 -9.0155 -8.9501 -8.9491 -8.8690 -8.8682 -8.8042 -8.8033 -5.1135 -5.1134 -5.0249 -5.0247 -2.1675 -2.1665 -1.9118 -1.9071 -1.8031 -1.7992 -1.5659 -1.5557 -1.4435 -1.4347 -1.3684 -1.3641 -1.3206 -1.3096 -1.0893 -1.0826 0.1943 0.2023 0.6471 0.6628 0.8339 0.8539 1.0760 1.0883 1.2941 1.3073 1.3878 1.4020 1.5831 1.5867 1.7508 1.7587 1.8959 1.9173 2.0337 2.0436 2.2679 2.2858 2.4741 2.4865 2.5298 2.5409 2.9920 2.9951 4.8674 4.8690 5.9564 5.9594 6.3925 6.3973 6.4932 6.5037 6.9298 6.9374 7.3271 7.3316 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 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 0.3958-0.0000 ( 8297 PWs) bands (ev): -11.8863 -11.8862 -11.4699 -11.4699 -10.0786 -10.0785 -9.9956 -9.9955 -9.0631 -9.0624 -8.9263 -8.9261 -8.9060 -8.9042 -8.7885 -8.7874 -5.0664 -5.0663 -4.6989 -4.6987 -2.2257 -2.2246 -2.0989 -2.0975 -1.8873 -1.8853 -1.6284 -1.6254 -1.5134 -1.5084 -1.3154 -1.3074 -1.2539 -1.2503 -1.0649 -1.0614 0.1056 0.1164 0.4723 0.4841 0.8792 0.8969 1.0381 1.0475 1.4089 1.4286 1.6548 1.6783 1.8452 1.8520 1.8933 1.8986 2.0330 2.0560 2.0806 2.0991 2.2462 2.2698 2.4429 2.4560 2.5768 2.5882 2.9834 2.9895 4.8084 4.8095 5.6751 5.6757 6.3419 6.3485 6.5621 6.5689 6.8856 6.8942 6.9252 6.9274 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 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 0.3958 0.2066 ( 8302 PWs) bands (ev): -11.8840 -11.8840 -11.4703 -11.4703 -10.0787 -10.0787 -10.0163 -10.0162 -8.9900 -8.9892 -8.9324 -8.9320 -8.9021 -8.9006 -8.8389 -8.8378 -5.0717 -5.0717 -4.6817 -4.6817 -2.1802 -2.1777 -2.0886 -2.0864 -1.8868 -1.8831 -1.7218 -1.7177 -1.5196 -1.5168 -1.4379 -1.4321 -1.2015 -1.1966 -1.0622 -1.0561 0.1760 0.1837 0.4532 0.4586 0.8840 0.9013 1.0678 1.0859 1.4993 1.5106 1.7019 1.7164 1.8440 1.8486 1.9164 1.9262 1.9964 2.0117 2.1321 2.1411 2.2209 2.2389 2.4473 2.4579 2.5625 2.5685 2.8768 2.8836 4.8055 4.8065 5.7582 5.7592 6.2916 6.3014 6.3541 6.3653 6.9923 6.9951 7.0622 7.0663 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 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 3.9060 ev ! total energy = -206.02855682 Ry Harris-Foulkes estimate = -206.02855682 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.19788871 Ry hartree contribution = 42.08146089 Ry xc contribution = -54.94849508 Ry ewald contribution = -158.96363392 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AlPS4.save init_run : 10.94s CPU 20.93s WALL ( 1 calls) electrons : 198.57s CPU 202.86s WALL ( 1 calls) Called by init_run: wfcinit : 5.04s CPU 6.26s WALL ( 1 calls) potinit : 0.47s CPU 1.99s WALL ( 1 calls) Called by electrons: c_bands : 161.78s CPU 163.85s WALL ( 12 calls) sum_band : 26.11s CPU 26.69s WALL ( 12 calls) v_of_rho : 0.42s CPU 1.02s WALL ( 12 calls) v_h : 0.07s CPU 0.07s WALL ( 12 calls) v_xc : 0.35s CPU 0.65s WALL ( 12 calls) newd : 10.91s CPU 11.06s WALL ( 12 calls) mix_rho : 0.39s CPU 1.29s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.60s WALL ( 450 calls) cegterg : 150.39s CPU 152.32s WALL ( 216 calls) Called by sum_band: sum_band:bec : 4.37s CPU 4.47s WALL ( 216 calls) addusdens : 3.19s CPU 3.22s WALL ( 12 calls) Called by *egterg: h_psi : 84.86s CPU 86.56s WALL ( 934 calls) s_psi : 18.06s CPU 18.17s WALL ( 934 calls) g_psi : 0.15s CPU 0.16s WALL ( 700 calls) cdiaghg : 29.50s CPU 29.34s WALL ( 898 calls) cegterg:over : 9.78s CPU 9.63s WALL ( 700 calls) cegterg:upda : 2.61s CPU 2.81s WALL ( 700 calls) cegterg:last : 1.35s CPU 1.43s WALL ( 216 calls) Called by h_psi: h_psi:vloc : 52.49s CPU 53.14s WALL ( 934 calls) h_psi:vnl : 32.23s CPU 33.21s WALL ( 934 calls) add_vuspsi : 13.85s CPU 14.34s WALL ( 934 calls) General routines calbec : 25.40s CPU 25.83s WALL ( 1150 calls) fft : 0.63s CPU 1.51s WALL ( 366 calls) ffts : 0.06s CPU 0.19s WALL ( 96 calls) fftw : 60.21s CPU 60.93s WALL ( 203256 calls) interpolate : 0.17s CPU 0.47s WALL ( 96 calls) Parallel routines fft_scatter : 37.59s CPU 37.59s WALL ( 203718 calls) PWSCF : 3m39.84s CPU 4m17.76s WALL This run was terminated on: 5:21: 1 8Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=