Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 6 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 61 61 16 3939 3939 560 Max 62 62 17 3946 3946 569 Sum 2227 2227 611 141973 141973 20341 bravais-lattice index = 14 lattice parameter (alat) = 9.4132 a.u. unit-cell volume = 1468.6613 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.413182 celldm(2)= 1.000000 celldm(3)= 1.780741 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.149200 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.149200 0.988807 0.000000 ) a(3) = ( 0.000000 0.000000 1.780741 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.150889 -0.000000 ) b(2) = ( 0.000000 1.011320 -0.000000 ) b(3) = ( 0.000000 0.000000 0.561564 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8903703 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8903703 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 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 0.1871880), wk = 0.0266667 k( 3) = ( 0.0000000 0.2022639 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2022639 0.1871880), wk = 0.0533333 k( 5) = ( 0.0000000 0.4045279 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4045279 0.1871880), wk = 0.0533333 k( 7) = ( 0.2000000 0.0301778 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0301778 0.1871880), wk = 0.0533333 k( 9) = ( 0.2000000 0.2324417 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2324417 0.1871880), wk = 0.0533333 k( 11) = ( 0.2000000 0.4347057 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4347057 0.1871880), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3743501 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3743501 0.1871880), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1720861 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1720861 0.1871880), wk = 0.0533333 k( 17) = ( 0.4000000 0.0603556 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0603556 0.1871880), wk = 0.0533333 k( 19) = ( 0.4000000 0.2626196 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2626196 0.1871880), wk = 0.0533333 k( 21) = ( 0.4000000 0.4648835 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4648835 0.1871880), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3441723 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3441723 0.1871880), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1419083 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1419083 0.1871880), wk = 0.0533333 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 = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 141973 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 998, 80) NL pseudopotentials 3.62 Mb ( 499, 476) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3942) G-vector shells 0.01 Mb ( 1875) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.87 Mb ( 998, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.16 Mb ( 476, 2, 80) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 65.97179, renormalised to 66.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 26.3 secs total energy = -469.93728114 Ry Harris-Foulkes estimate = -470.67621702 Ry estimated scf accuracy < 1.05154853 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.3 total cpu time spent up to now is 46.4 secs total energy = -468.34283317 Ry Harris-Foulkes estimate = -471.80745961 Ry estimated scf accuracy < 19.79769630 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.0 total cpu time spent up to now is 68.7 secs total energy = -470.07924633 Ry Harris-Foulkes estimate = -470.64518870 Ry estimated scf accuracy < 4.04478770 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 2.4 total cpu time spent up to now is 82.1 secs total energy = -470.35856041 Ry Harris-Foulkes estimate = -470.37789953 Ry estimated scf accuracy < 0.05379262 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-05, avg # of iterations = 4.3 total cpu time spent up to now is 98.6 secs total energy = -470.37045227 Ry Harris-Foulkes estimate = -470.37223722 Ry estimated scf accuracy < 0.00803543 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 4.3 total cpu time spent up to now is 113.4 secs total energy = -470.37122747 Ry Harris-Foulkes estimate = -470.37133978 Ry estimated scf accuracy < 0.00041774 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-07, avg # of iterations = 5.8 total cpu time spent up to now is 132.9 secs total energy = -470.37135326 Ry Harris-Foulkes estimate = -470.37140328 Ry estimated scf accuracy < 0.00031435 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 1.5 total cpu time spent up to now is 144.9 secs total energy = -470.37136721 Ry Harris-Foulkes estimate = -470.37137080 Ry estimated scf accuracy < 0.00002051 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.8 total cpu time spent up to now is 160.5 secs total energy = -470.37137241 Ry Harris-Foulkes estimate = -470.37137295 Ry estimated scf accuracy < 0.00000545 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 1.1 total cpu time spent up to now is 172.2 secs total energy = -470.37137251 Ry Harris-Foulkes estimate = -470.37137263 Ry estimated scf accuracy < 0.00000092 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.2 total cpu time spent up to now is 186.3 secs total energy = -470.37137263 Ry Harris-Foulkes estimate = -470.37137265 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.7 total cpu time spent up to now is 199.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17819 PWs) bands (ev): -69.0614 -69.0614 -69.0610 -69.0610 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6362 -37.6362 -1.7648 -1.7648 0.0033 0.0033 0.2073 0.2073 3.7871 3.7871 3.9207 3.9207 4.1084 4.1084 4.4043 4.4043 5.1649 5.1649 5.1750 5.1750 5.3373 5.3373 5.3583 5.3583 5.4383 5.4383 5.8504 5.8504 5.9577 5.9577 5.9805 5.9805 6.0761 6.0761 6.5277 6.5277 6.8955 6.8955 7.6384 7.6384 7.6594 7.6594 7.6967 7.6967 7.8707 7.8707 8.1684 8.1684 8.2229 8.2229 8.5527 8.5527 8.9716 8.9716 9.5223 9.5223 9.9643 9.9643 10.1355 10.1355 10.2162 10.2162 10.7620 10.7620 10.8864 10.8866 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 0.9846 0.9846 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 0.1872 ( 17774 PWs) bands (ev): -69.0601 -69.0601 -69.0598 -69.0598 -38.8539 -38.8539 -38.8538 -38.8538 -37.6672 -37.6672 -37.6672 -37.6672 -37.6363 -37.6363 -37.6362 -37.6362 -1.5546 -1.5546 -0.9293 -0.9293 1.5153 1.5153 3.2007 3.2007 3.9606 3.9606 4.2272 4.2272 4.3354 4.3354 4.5523 4.5523 4.6146 4.6146 4.8417 4.8417 4.8930 4.8930 5.0654 5.0654 6.5768 6.5768 6.6478 6.6478 6.6675 6.6675 6.9599 6.9599 6.9717 6.9717 7.3099 7.3099 7.3884 7.3884 7.5851 7.5851 7.8735 7.8735 7.9701 7.9701 8.0370 8.0370 8.3247 8.3247 8.4168 8.4168 8.7031 8.7031 9.6712 9.6712 9.8811 9.8811 10.1273 10.1273 10.2638 10.2638 10.4150 10.4150 10.4704 10.4704 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 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 0.2023-0.0000 ( 17781 PWs) bands (ev): -69.0610 -69.0610 -69.0594 -69.0594 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -1.5204 -1.5204 0.2346 0.2346 0.4432 0.4432 2.0815 2.0815 3.6326 3.6326 3.9081 3.9081 3.9488 3.9488 4.6212 4.6212 5.2990 5.2990 5.3017 5.3017 5.7167 5.7167 5.8219 5.8219 6.0981 6.0981 6.1051 6.1051 6.3547 6.3547 6.4174 6.4174 7.1533 7.1533 7.1763 7.1763 7.4983 7.4983 7.5926 7.5926 7.6929 7.6929 7.8706 7.8706 8.0244 8.0244 8.3583 8.3583 8.6146 8.6146 9.1036 9.1036 9.5770 9.5770 9.7321 9.7321 9.9080 9.9080 10.5218 10.5218 10.6017 10.6017 10.7082 10.7082 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 0.0039 0.0039 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 0.2023 0.1872 ( 17763 PWs) bands (ev): -69.0601 -69.0601 -69.0593 -69.0593 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6363 -37.6363 -37.6362 -37.6362 -1.3113 -1.3113 -0.6894 -0.6894 1.7268 1.7268 2.2861 2.2861 2.8374 2.8374 3.4670 3.4670 4.1877 4.1877 4.5864 4.5864 4.8910 4.8910 5.0442 5.0442 5.4755 5.4755 6.1525 6.1525 6.3039 6.3039 6.4936 6.4936 6.5665 6.5665 6.7159 6.7159 6.9770 6.9770 7.2480 7.2480 7.3779 7.3779 7.4587 7.4587 7.9291 7.9291 8.2259 8.2259 8.2859 8.2859 8.3399 8.3399 8.4267 8.4267 8.7826 8.7826 9.6635 9.6635 10.0103 10.0103 10.1648 10.1648 10.3468 10.3468 10.5451 10.5451 10.7287 10.7287 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 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 0.4045-0.0000 ( 17738 PWs) bands (ev): -69.0602 -69.0602 -69.0582 -69.0582 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -0.8012 -0.8012 0.4087 0.4087 0.9187 0.9187 1.2003 1.2003 2.0888 2.0888 2.4435 2.4435 4.2260 4.2260 5.1009 5.1009 5.3357 5.3357 5.6357 5.6357 5.8587 5.8587 6.0951 6.0951 6.1746 6.1746 6.3196 6.3196 6.4232 6.4232 6.7054 6.7054 6.8706 6.8706 7.1377 7.1377 7.2399 7.2399 7.3226 7.3226 7.5672 7.5672 8.0689 8.0689 8.1176 8.1176 8.3062 8.3062 8.7137 8.7137 9.3045 9.3045 9.5002 9.5002 9.5765 9.5765 9.8203 9.8203 10.5175 10.5175 10.7605 10.7605 10.8309 10.8309 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 0.0000 0.0000 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 0.4045 0.1872 ( 17735 PWs) bands (ev): -69.0594 -69.0594 -69.0587 -69.0587 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6362 -37.6362 -0.5967 -0.5967 0.0039 0.0039 0.6614 0.6614 1.2550 1.2550 2.4383 2.4383 3.5997 3.5997 4.0550 4.0550 4.4886 4.4886 5.0436 5.0436 5.0943 5.0943 5.3128 5.3128 5.7933 5.7933 5.9170 5.9170 6.1355 6.1355 6.6589 6.6589 6.8599 6.8599 7.1299 7.1299 7.3518 7.3518 7.3961 7.3961 7.5098 7.5098 7.8835 7.8835 8.0683 8.0683 8.2148 8.2148 8.5456 8.5456 9.0845 9.0845 9.4644 9.4644 9.8356 9.8356 9.8997 9.8997 10.2211 10.2211 10.3726 10.3726 10.7642 10.7642 10.9309 10.9309 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 0.0156 0.0156 0.0000 0.0000 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 0.0302-0.0000 ( 17781 PWs) bands (ev): -69.0610 -69.0610 -69.0594 -69.0594 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -1.5204 -1.5204 0.2346 0.2346 0.4432 0.4432 2.0815 2.0815 3.6326 3.6326 3.9081 3.9081 3.9488 3.9488 4.6212 4.6212 5.2990 5.2990 5.3017 5.3017 5.7167 5.7167 5.8219 5.8219 6.0981 6.0981 6.1051 6.1051 6.3547 6.3547 6.4174 6.4174 7.1533 7.1533 7.1763 7.1763 7.4983 7.4983 7.5926 7.5926 7.6929 7.6929 7.8706 7.8706 8.0244 8.0244 8.3583 8.3583 8.6146 8.6146 9.1036 9.1036 9.5770 9.5770 9.7321 9.7321 9.9080 9.9080 10.5218 10.5218 10.6017 10.6017 10.7081 10.7081 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 0.0039 0.0039 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 0.0302 0.1872 ( 17763 PWs) bands (ev): -69.0601 -69.0601 -69.0593 -69.0593 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6363 -37.6363 -37.6362 -37.6362 -1.3113 -1.3113 -0.6894 -0.6894 1.7268 1.7268 2.2861 2.2861 2.8374 2.8374 3.4670 3.4670 4.1877 4.1877 4.5864 4.5864 4.8910 4.8910 5.0442 5.0442 5.4755 5.4755 6.1525 6.1525 6.3039 6.3039 6.4936 6.4936 6.5665 6.5665 6.7159 6.7159 6.9770 6.9770 7.2480 7.2480 7.3779 7.3779 7.4587 7.4587 7.9291 7.9291 8.2259 8.2259 8.2859 8.2859 8.3399 8.3399 8.4267 8.4267 8.7826 8.7826 9.6635 9.6635 10.0103 10.0103 10.1648 10.1648 10.3468 10.3468 10.5451 10.5451 10.7287 10.7287 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 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 0.2324-0.0000 ( 17761 PWs) bands (ev): -69.0601 -69.0601 -69.0593 -69.0593 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -1.2055 -1.2055 0.5337 0.5337 0.7419 0.7419 1.9471 1.9471 2.1577 2.1577 3.5286 3.5286 3.6597 3.6597 3.7521 3.7521 4.1812 4.1812 5.4120 5.4120 5.8807 5.8807 6.5147 6.5147 6.6008 6.6008 6.7935 6.7935 6.9726 6.9726 6.9843 6.9843 7.0671 7.0671 7.4022 7.4022 7.5289 7.5289 7.7897 7.7897 8.0328 8.0328 8.1438 8.1438 8.3951 8.3951 8.6346 8.6346 8.8691 8.8691 9.3091 9.3091 9.3445 9.3445 10.0256 10.0256 10.0639 10.0639 10.1996 10.1996 10.2831 10.2831 10.8256 10.8259 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 0.0000 0.0000 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 0.2324 0.1872 ( 17749 PWs) bands (ev): -69.0597 -69.0597 -69.0591 -69.0591 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6363 -37.6363 -37.6362 -37.6362 -0.9978 -0.9978 -0.3804 -0.3804 1.9690 1.9690 2.1381 2.1381 2.4036 2.4036 2.7053 2.7053 2.9199 2.9199 3.8369 3.8369 4.8776 4.8776 5.1729 5.1729 6.0702 6.0702 6.1730 6.1730 6.6791 6.6791 6.7553 6.7553 6.8840 6.8840 7.1000 7.1000 7.1763 7.1763 7.2494 7.2494 7.5713 7.5713 7.8975 7.8975 7.9978 7.9978 8.1383 8.1383 8.3596 8.3596 8.3816 8.3816 8.6703 8.6703 8.8868 8.8868 9.5902 9.5902 9.8665 9.8665 10.5253 10.5253 10.5706 10.5706 10.6484 10.6484 10.7268 10.7268 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 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 0.4347-0.0000 ( 17712 PWs) bands (ev): -69.0589 -69.0589 -69.0579 -69.0579 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -0.4274 -0.4274 0.4532 0.4532 1.2794 1.2794 1.5279 1.5279 2.1136 2.1136 2.4478 2.4478 2.5134 2.5134 3.9902 3.9902 4.3097 4.3097 4.8307 4.8307 6.0934 6.0934 6.2425 6.2425 6.2819 6.2819 6.5439 6.5439 6.7087 6.7087 6.8227 6.8227 7.1059 7.1059 7.4312 7.4312 7.6893 7.6893 7.9403 7.9403 7.9989 7.9989 8.1234 8.1234 8.2356 8.2356 8.7136 8.7136 8.8584 8.8584 9.4683 9.4683 9.5424 9.5424 10.0003 10.0003 10.4484 10.4484 10.5259 10.5259 10.7746 10.7746 10.9941 10.9941 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 0.0000 0.0000 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 0.4347 0.1872 ( 17727 PWs) bands (ev): -69.0589 -69.0589 -69.0588 -69.0588 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6362 -37.6362 -0.2255 -0.2255 0.3524 0.3524 0.7134 0.7134 1.2883 1.2883 2.5674 2.5674 2.8559 2.8559 3.2319 3.2319 3.6430 3.6430 4.4718 4.4718 4.8857 4.8857 5.2094 5.2094 5.4474 5.4474 5.7933 5.7933 6.5989 6.5989 6.9791 6.9791 7.1761 7.1761 7.3018 7.3018 7.5105 7.5105 7.7407 7.7407 7.8178 7.8178 7.8804 7.8804 8.1528 8.1528 8.3604 8.3604 8.6423 8.6423 9.2535 9.2535 9.6166 9.6166 9.6665 9.6665 10.0133 10.0133 10.4181 10.4181 10.7847 10.7847 11.0480 11.0480 11.3118 11.3118 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3744 0.0000 ( 17732 PWs) bands (ev): -69.0600 -69.0600 -69.0581 -69.0581 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -0.7006 -0.7006 0.8257 0.8257 1.0144 1.0144 1.3177 1.3177 2.5075 2.5075 2.8118 2.8118 3.2904 3.2904 3.5875 3.5875 4.7936 4.7936 4.9190 4.9190 4.9744 4.9744 5.8287 5.8287 5.8783 5.8783 6.0377 6.0377 6.4946 6.4946 7.0925 7.0925 7.3279 7.3279 7.4090 7.4090 7.6054 7.6054 7.6957 7.6957 7.9648 7.9648 8.2584 8.2584 8.3351 8.3351 8.4845 8.4845 8.6335 8.6335 9.3006 9.3006 9.9708 9.9708 10.1783 10.1783 10.2815 10.2815 10.5966 10.5966 10.9932 10.9932 11.2345 11.2345 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 0.0000 0.0000 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 = 0.2000-0.3744 0.1872 ( 17745 PWs) bands (ev): -69.0596 -69.0596 -69.0590 -69.0590 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6362 -37.6362 -0.4958 -0.4958 0.1099 0.1099 1.0896 1.0896 1.6806 1.6806 2.5302 2.5302 3.3821 3.3821 3.7087 3.7087 3.9291 3.9291 4.0200 4.0200 4.2873 4.2873 4.5267 4.5267 5.6719 5.6719 6.0314 6.0314 6.4821 6.4821 6.6592 6.6592 6.7972 6.7972 6.9856 6.9856 7.3030 7.3030 7.6684 7.6684 7.7264 7.7264 8.1380 8.1380 8.2737 8.2737 8.4087 8.4087 8.6820 8.6820 8.8323 8.8323 9.3481 9.3481 9.9600 9.9600 10.0472 10.0472 10.2700 10.2700 10.8143 10.8143 11.0450 11.0450 11.2692 11.2692 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 0.0000 0.0000 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 = 0.2000-0.1721-0.0000 ( 17748 PWs) bands (ev): -69.0596 -69.0596 -69.0590 -69.0590 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -1.3492 -1.3492 0.3969 0.3969 0.6101 0.6101 2.5072 2.5072 2.6325 2.6325 3.9874 3.9874 4.1437 4.1437 4.2267 4.2267 4.6491 4.6491 4.6638 4.6638 5.4408 5.4408 5.7251 5.7251 5.9534 5.9534 6.0607 6.0607 6.4902 6.4902 6.5185 6.5185 7.0100 7.0100 7.2275 7.2275 7.4396 7.4396 7.5999 7.5999 7.8434 7.8434 8.0082 8.0082 8.2393 8.2393 8.3916 8.3916 8.7288 8.7288 9.0644 9.0644 9.5030 9.5030 9.7293 9.7293 10.1389 10.1389 10.4771 10.4771 10.5873 10.5873 10.6231 10.6231 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 0.0653 0.0653 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 = 0.2000-0.1721 0.1872 ( 17748 PWs) bands (ev): -69.0599 -69.0599 -69.0588 -69.0588 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6363 -37.6363 -37.6362 -37.6362 -1.1409 -1.1409 -0.5212 -0.5212 1.8869 1.8869 2.6916 2.6916 2.8274 2.8274 3.3046 3.3046 3.3182 3.3182 3.7037 3.7037 4.7546 4.7546 5.1372 5.1372 5.4523 5.4523 5.9393 5.9393 6.1672 6.1672 6.3955 6.3955 6.6519 6.6519 6.7344 6.7344 6.8948 6.8948 7.0306 7.0306 7.0938 7.0938 7.3110 7.3110 8.1308 8.1308 8.2715 8.2715 8.3562 8.3562 8.4258 8.4258 8.5239 8.5239 8.6981 8.6981 9.7547 9.7547 9.8155 9.8155 10.0350 10.0350 10.3303 10.3303 10.5668 10.5668 10.9448 10.9448 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 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 0.0604-0.0000 ( 17738 PWs) bands (ev): -69.0602 -69.0602 -69.0582 -69.0582 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -0.8012 -0.8012 0.4087 0.4087 0.9187 0.9187 1.2003 1.2003 2.0888 2.0888 2.4435 2.4435 4.2260 4.2260 5.1009 5.1009 5.3357 5.3357 5.6357 5.6357 5.8587 5.8587 6.0951 6.0951 6.1746 6.1746 6.3196 6.3196 6.4232 6.4232 6.7054 6.7054 6.8706 6.8706 7.1377 7.1377 7.2399 7.2399 7.3226 7.3226 7.5672 7.5672 8.0689 8.0689 8.1176 8.1176 8.3062 8.3062 8.7137 8.7137 9.3045 9.3045 9.5002 9.5002 9.5765 9.5765 9.8203 9.8203 10.5175 10.5175 10.7605 10.7605 10.8309 10.8309 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 0.0000 0.0000 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 0.0604 0.1872 ( 17735 PWs) bands (ev): -69.0594 -69.0594 -69.0587 -69.0587 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6362 -37.6362 -0.5967 -0.5967 0.0039 0.0039 0.6614 0.6614 1.2550 1.2550 2.4383 2.4383 3.5997 3.5997 4.0550 4.0550 4.4886 4.4886 5.0436 5.0436 5.0943 5.0943 5.3128 5.3128 5.7933 5.7933 5.9170 5.9170 6.1355 6.1355 6.6589 6.6589 6.8599 6.8599 7.1299 7.1299 7.3518 7.3518 7.3961 7.3961 7.5098 7.5098 7.8835 7.8835 8.0683 8.0683 8.2148 8.2148 8.5456 8.5456 9.0845 9.0845 9.4644 9.4644 9.8356 9.8356 9.8997 9.8997 10.2211 10.2211 10.3726 10.3726 10.7642 10.7642 10.9309 10.9309 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 0.0156 0.0156 0.0000 0.0000 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 0.2626-0.0000 ( 17712 PWs) bands (ev): -69.0589 -69.0589 -69.0579 -69.0579 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -0.4274 -0.4274 0.4532 0.4532 1.2794 1.2794 1.5279 1.5279 2.1136 2.1136 2.4478 2.4478 2.5134 2.5134 3.9902 3.9902 4.3097 4.3097 4.8307 4.8307 6.0934 6.0934 6.2425 6.2425 6.2819 6.2819 6.5439 6.5439 6.7087 6.7087 6.8227 6.8227 7.1059 7.1059 7.4312 7.4312 7.6893 7.6893 7.9403 7.9403 7.9989 7.9989 8.1234 8.1234 8.2356 8.2356 8.7136 8.7136 8.8584 8.8584 9.4683 9.4683 9.5424 9.5424 10.0003 10.0003 10.4484 10.4484 10.5259 10.5259 10.7746 10.7746 10.9941 10.9941 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 0.0000 0.0000 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 0.2626 0.1872 ( 17727 PWs) bands (ev): -69.0589 -69.0589 -69.0588 -69.0588 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6362 -37.6362 -0.2255 -0.2255 0.3524 0.3524 0.7134 0.7134 1.2883 1.2883 2.5674 2.5674 2.8559 2.8559 3.2319 3.2319 3.6430 3.6430 4.4718 4.4718 4.8857 4.8857 5.2094 5.2094 5.4474 5.4474 5.7933 5.7933 6.5989 6.5989 6.9791 6.9791 7.1761 7.1761 7.3018 7.3018 7.5105 7.5105 7.7407 7.7407 7.8178 7.8178 7.8804 7.8804 8.1528 8.1528 8.3604 8.3604 8.6423 8.6423 9.2535 9.2535 9.6166 9.6166 9.6665 9.6665 10.0133 10.0133 10.4181 10.4181 10.7847 10.7847 11.0480 11.0480 11.3118 11.3118 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649-0.0000 ( 17712 PWs) bands (ev): -69.0593 -69.0593 -69.0577 -69.0577 -38.8540 -38.8540 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 0.3713 0.3713 0.9123 0.9123 1.0334 1.0334 2.0779 2.0779 2.2966 2.2966 2.4721 2.4721 2.7094 2.7094 2.8272 2.8272 2.9931 2.9931 3.3761 3.3761 4.6329 4.6329 5.2585 5.2585 6.4021 6.4021 6.5226 6.5226 6.7928 6.7928 7.0939 7.0939 7.5663 7.5663 7.7559 7.7559 7.9403 7.9403 8.3502 8.3502 8.4480 8.4480 8.4678 8.4678 8.4955 8.4955 8.6823 8.6823 8.7801 8.7801 9.2858 9.2858 10.0674 10.0674 10.0796 10.0796 10.5593 10.5593 11.3522 11.3522 11.6007 11.6007 12.1510 12.1510 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 0.0000 0.0000 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 0.4649 0.1872 ( 17723 PWs) bands (ev): -69.0590 -69.0590 -69.0585 -69.0585 -38.8539 -38.8539 -38.8539 -38.8539 -37.6673 -37.6673 -37.6673 -37.6673 -37.6364 -37.6364 -37.6362 -37.6362 0.5663 0.5663 1.0658 1.0658 1.1060 1.1060 1.3916 1.3916 1.6810 1.6810 1.9015 1.9015 3.3234 3.3234 3.5698 3.5698 3.8209 3.8209 3.9548 3.9548 4.4790 4.4790 5.2483 5.2483 5.4442 5.4442 5.7842 5.7842 6.1720 6.1720 7.1748 7.1748 7.6391 7.6391 7.7221 7.7221 8.0038 8.0038 8.1405 8.1405 8.3675 8.3675 8.4351 8.4351 8.5305 8.5305 8.6545 8.6545 9.0356 9.0356 9.3720 9.3720 10.7037 10.7037 10.7703 10.7703 11.4060 11.4060 11.4361 11.4361 11.6904 11.6904 11.9010 11.9010 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 0.3668 0.3668 0.0000 0.0000 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 = 0.4000-0.3442 0.0000 ( 17732 PWs) bands (ev): -69.0603 -69.0603 -69.0579 -69.0579 -38.8540 -38.8540 -38.8538 -38.8538 -37.6674 -37.6674 -37.6673 -37.6673 -37.6365 -37.6365 -37.6361 -37.6361 -0.1274 -0.1274 1.5618 1.5618 1.5643 1.5643 1.6162 1.6162 2.0666 2.0666 2.0864 2.0864 3.2149 3.2149 3.4694 3.4694 3.4972 3.4972 3.5226 3.5226 3.6438 3.6438 4.5593 4.5593 6.2018 6.2018 6.2328 6.2328 7.0937 7.0937 7.4520 7.4520 7.4815 7.4815 7.6820 7.6820 7.9272 7.9272 8.3576 8.3576 8.4191 8.4191 8.5217 8.5217 8.5598 8.5598 8.5742 8.5742 9.2094 9.2094 9.2236 9.2236 9.2356 9.2356 10.4683 10.4683 10.6048 10.6048 10.8353 10.8353 11.0115 11.0115 11.8318 11.8318 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3442 0.1872 ( 17729 PWs) bands (ev): -69.0592 -69.0592 -69.0587 -69.0587 -38.8539 -38.8539 -38.8539 -38.8539 -37.6673 -37.6673 -37.6673 -37.6673 -37.6364 -37.6364 -37.6362 -37.6362 0.0749 0.0749 0.6736 0.6736 1.7591 1.7591 2.0118 2.0118 2.2596 2.2596 2.3813 2.3813 2.6810 2.6810 2.8719 2.8719 3.1296 3.1296 4.6870 4.6870 4.7011 4.7011 4.8319 4.8319 5.4056 5.4056 6.1592 6.1592 6.2129 6.2129 6.6220 6.6220 7.5350 7.5350 7.6364 7.6364 7.9975 7.9975 8.0758 8.0758 8.4688 8.4688 8.4835 8.4835 8.5526 8.5526 8.7425 8.7425 8.9118 8.9118 9.0384 9.0384 10.5779 10.5779 10.7042 10.7042 11.0655 11.0655 11.2086 11.2087 11.4946 11.4946 11.7636 11.7636 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 0.9998 0.9998 0.3195 0.3195 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 = 0.4000-0.1419-0.0000 ( 17732 PWs) bands (ev): -69.0600 -69.0600 -69.0581 -69.0581 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6361 -37.6361 -0.7006 -0.7006 0.8257 0.8257 1.0144 1.0144 1.3177 1.3177 2.5075 2.5075 2.8118 2.8118 3.2904 3.2904 3.5875 3.5875 4.7936 4.7936 4.9190 4.9190 4.9744 4.9744 5.8287 5.8287 5.8783 5.8783 6.0377 6.0377 6.4946 6.4946 7.0925 7.0925 7.3279 7.3279 7.4090 7.4090 7.6054 7.6054 7.6957 7.6957 7.9648 7.9648 8.2584 8.2584 8.3351 8.3351 8.4845 8.4845 8.6335 8.6335 9.3006 9.3006 9.9708 9.9708 10.1783 10.1783 10.2815 10.2815 10.5966 10.5966 10.9932 10.9933 11.2345 11.2345 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 0.0000 0.0000 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 = 0.4000-0.1419 0.1872 ( 17745 PWs) bands (ev): -69.0596 -69.0596 -69.0590 -69.0590 -38.8539 -38.8539 -38.8538 -38.8538 -37.6673 -37.6673 -37.6672 -37.6672 -37.6364 -37.6364 -37.6362 -37.6362 -0.4958 -0.4958 0.1099 0.1099 1.0896 1.0896 1.6806 1.6806 2.5302 2.5302 3.3821 3.3821 3.7087 3.7087 3.9291 3.9291 4.0200 4.0200 4.2873 4.2873 4.5267 4.5267 5.6719 5.6719 6.0314 6.0314 6.4821 6.4821 6.6592 6.6592 6.7972 6.7972 6.9856 6.9856 7.3030 7.3030 7.6684 7.6684 7.7264 7.7264 8.1380 8.1380 8.2737 8.2737 8.4087 8.4087 8.6820 8.6820 8.8323 8.8323 9.3481 9.3481 9.9600 9.9600 10.0472 10.0472 10.2700 10.2700 10.8143 10.8143 11.0450 11.0450 11.2692 11.2692 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 0.0000 0.0000 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 9.0281 ev ! total energy = -470.37137264 Ry Harris-Foulkes estimate = -470.37137264 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -345.62632595 Ry hartree contribution = 198.65420463 Ry xc contribution = -76.86276948 Ry ewald contribution = -246.53630978 Ry smearing contrib. (-TS) = -0.00017205 Ry convergence has been achieved in 12 iterations Writing output data file MnAl6.save init_run : 6.73s CPU 7.10s WALL ( 1 calls) electrons : 184.29s CPU 189.50s WALL ( 1 calls) Called by init_run: wfcinit : 6.36s CPU 6.65s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 159.41s CPU 163.66s WALL ( 12 calls) sum_band : 22.64s CPU 23.15s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 2.20s CPU 2.64s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.36s CPU 1.57s WALL ( 650 calls) cegterg : 138.38s CPU 142.22s WALL ( 312 calls) Called by sum_band: sum_band:bec : 4.23s CPU 4.22s WALL ( 312 calls) addusdens : 0.49s CPU 0.86s WALL ( 12 calls) Called by *egterg: h_psi : 95.99s CPU 96.80s WALL ( 1438 calls) s_psi : 12.85s CPU 12.84s WALL ( 1438 calls) g_psi : 0.26s CPU 0.26s WALL ( 1100 calls) cdiaghg : 16.09s CPU 16.25s WALL ( 1412 calls) cegterg:over : 6.24s CPU 6.30s WALL ( 1100 calls) cegterg:upda : 6.62s CPU 6.60s WALL ( 1100 calls) cegterg:last : 2.36s CPU 2.33s WALL ( 326 calls) cdiaghg:chol : 0.99s CPU 0.97s WALL ( 1412 calls) cdiaghg:inve : 0.74s CPU 0.68s WALL ( 1412 calls) cdiaghg:para : 1.18s CPU 1.20s WALL ( 2824 calls) Called by h_psi: h_psi:vloc : 67.96s CPU 68.70s WALL ( 1438 calls) h_psi:vnl : 27.56s CPU 27.62s WALL ( 1438 calls) add_vuspsi : 14.60s CPU 14.66s WALL ( 1438 calls) General routines calbec : 17.37s CPU 17.33s WALL ( 1750 calls) fft : 0.12s CPU 0.13s WALL ( 243 calls) fftw : 75.90s CPU 76.61s WALL ( 331220 calls) Parallel routines fft_scatter : 23.74s CPU 24.25s WALL ( 331463 calls) PWSCF : 3m16.89s CPU 3m26.06s WALL This run was terminated on: 19:18:32 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=