Program PWSCF v.5.1.1 starts on 15Jun2016 at 10:43:24 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 43 33 9 1471 985 147 Max 44 34 10 1475 1014 152 Sum 2077 1597 437 70703 47937 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.4398 a.u. unit-cell volume = 1140.0916 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 10.439791 celldm(2)= 1.000996 celldm(3)= 1.000996 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 1.000996 0.000000 ) a(3) = ( 0.000000 0.000000 1.000996 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.999005 -0.000000 ) b(3) = ( 0.000000 0.000000 0.999005 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 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= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1998011), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3996022), wk = 0.0160000 k( 4) = ( 0.0000000 0.1998011 0.1998011), wk = 0.0320000 k( 5) = ( 0.0000000 0.1998011 0.3996022), wk = 0.0320000 k( 6) = ( 0.0000000 0.3996022 0.3996022), wk = 0.0320000 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.2000000 -0.0000000 0.1998011), wk = 0.0320000 k( 9) = ( 0.2000000 -0.0000000 0.3996022), wk = 0.0320000 k( 10) = ( 0.2000000 0.1998011 0.1998011), wk = 0.0640000 k( 11) = ( 0.2000000 0.1998011 0.3996022), wk = 0.0640000 k( 12) = ( 0.2000000 0.3996022 0.3996022), wk = 0.0640000 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.4000000 -0.0000000 0.1998011), wk = 0.0320000 k( 15) = ( 0.4000000 -0.0000000 0.3996022), wk = 0.0320000 k( 16) = ( 0.4000000 0.1998011 0.1998011), wk = 0.0640000 k( 17) = ( 0.4000000 0.1998011 0.3996022), wk = 0.0640000 k( 18) = ( 0.4000000 0.3996022 0.3996022), wk = 0.0640000 k( 19) = ( 0.0000000 0.1998011 -0.0000000), wk = 0.0160000 k( 20) = ( 0.0000000 0.3996022 -0.0000000), wk = 0.0160000 k( 21) = ( 0.0000000 0.3996022 0.1998011), wk = 0.0320000 k( 22) = ( -0.2000000 0.1998011 0.0000000), wk = 0.0320000 k( 23) = ( -0.2000000 0.3996022 -0.0000000), wk = 0.0320000 k( 24) = ( -0.2000000 0.3996022 0.1998011), wk = 0.0640000 k( 25) = ( -0.4000000 0.1998011 0.0000000), wk = 0.0320000 k( 26) = ( -0.4000000 0.3996022 0.0000000), wk = 0.0320000 k( 27) = ( -0.4000000 0.3996022 0.1998011), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 11) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0640000 k( 17) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 19) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 21) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 22) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 23) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 24) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 25) = ( -0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 26) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 27) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0640000 Dense grid: 70703 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 47937 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 278, 74) NL pseudopotentials 0.35 Mb ( 139, 164) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1473) G-vector shells 0.01 Mb ( 717) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 278, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.37 Mb ( 164, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 61.99817, renormalised to 62.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 44.1 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 56.6 secs total energy = -442.94606564 Ry Harris-Foulkes estimate = -443.59598530 Ry estimated scf accuracy < 1.35659071 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.6 total cpu time spent up to now is 75.2 secs total energy = -442.98840875 Ry Harris-Foulkes estimate = -444.54507717 Ry estimated scf accuracy < 11.42542111 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.3 total cpu time spent up to now is 88.2 secs total energy = -443.34836332 Ry Harris-Foulkes estimate = -444.03338906 Ry estimated scf accuracy < 17.82651643 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 1.8 total cpu time spent up to now is 97.7 secs total energy = -443.58414597 Ry Harris-Foulkes estimate = -443.61567521 Ry estimated scf accuracy < 0.33500877 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 1.5 total cpu time spent up to now is 106.8 secs total energy = -443.55595396 Ry Harris-Foulkes estimate = -443.59633340 Ry estimated scf accuracy < 0.11740094 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.3 total cpu time spent up to now is 121.4 secs total energy = -443.56334261 Ry Harris-Foulkes estimate = -443.62170387 Ry estimated scf accuracy < 0.62090989 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.3 total cpu time spent up to now is 130.4 secs total energy = -443.58940520 Ry Harris-Foulkes estimate = -443.59050210 Ry estimated scf accuracy < 0.02074424 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 1.3 total cpu time spent up to now is 139.4 secs total energy = -443.58847933 Ry Harris-Foulkes estimate = -443.59018112 Ry estimated scf accuracy < 0.01361048 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 2.2 total cpu time spent up to now is 149.4 secs total energy = -443.58907079 Ry Harris-Foulkes estimate = -443.58957915 Ry estimated scf accuracy < 0.00281864 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 4.6 total cpu time spent up to now is 163.2 secs total energy = -443.58946736 Ry Harris-Foulkes estimate = -443.58967179 Ry estimated scf accuracy < 0.00089336 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.3 total cpu time spent up to now is 173.4 secs total energy = -443.58956888 Ry Harris-Foulkes estimate = -443.58958059 Ry estimated scf accuracy < 0.00010281 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 2.4 total cpu time spent up to now is 183.7 secs total energy = -443.58957350 Ry Harris-Foulkes estimate = -443.58957797 Ry estimated scf accuracy < 0.00002679 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 2.6 total cpu time spent up to now is 194.6 secs total energy = -443.58957627 Ry Harris-Foulkes estimate = -443.58957804 Ry estimated scf accuracy < 0.00001453 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 203.3 secs total energy = -443.58957700 Ry Harris-Foulkes estimate = -443.58957737 Ry estimated scf accuracy < 0.00000421 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 212.0 secs total energy = -443.58957722 Ry Harris-Foulkes estimate = -443.58957723 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 3.3 total cpu time spent up to now is 229.0 secs total energy = -443.58957728 Ry Harris-Foulkes estimate = -443.58957728 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 237.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -7.6972 -7.6972 -6.5736 -6.5736 -6.5729 -6.5729 -6.5704 -6.5704 0.6348 0.6348 0.8282 0.8282 1.0140 1.0140 2.3191 2.3191 2.3560 2.3560 2.3722 2.3722 2.8560 2.8560 2.9444 2.9444 3.0680 3.0680 3.1333 3.1333 3.1884 3.1884 3.2830 3.2830 3.3183 3.3183 3.3387 3.3387 4.0224 4.0224 4.1568 4.1568 4.3489 4.3489 4.4242 4.4242 4.5001 4.5001 4.7484 4.7484 4.8871 4.8871 5.0037 5.0037 5.7158 5.7158 5.7799 5.7799 5.8229 5.8229 5.8812 5.8812 6.0912 6.0912 6.1450 6.1450 6.2437 6.2437 7.7130 7.7130 8.0932 8.0932 8.1912 8.1912 8.9171 8.9171 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 k = 0.0000 0.0000 0.1998 ( 6013 PWs) bands (ev): -7.6134 -7.6134 -6.6837 -6.6837 -6.5723 -6.5718 -6.5704 -6.5699 0.7720 0.7727 0.9432 0.9490 1.1383 1.1455 2.1844 2.1873 2.3551 2.3659 2.3803 2.3891 2.7356 2.7839 2.8564 2.8715 2.9021 2.9160 3.0541 3.0696 3.2076 3.2101 3.2669 3.2698 3.3081 3.3138 3.3562 3.3740 3.9646 3.9851 4.1017 4.1071 4.1883 4.1988 4.3142 4.3471 4.5534 4.5585 4.6222 4.6354 4.7768 4.8163 4.9511 4.9602 5.5280 5.5778 5.7580 5.7709 6.0013 6.0247 6.0766 6.0820 6.1203 6.1495 6.3125 6.3390 6.3658 6.4011 7.5162 7.5891 7.6720 7.6828 7.8523 7.9047 9.7424 9.7440 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 0.9999 0.9994 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3996 ( 5998 PWs) bands (ev): -7.4070 -7.4069 -6.9369 -6.9369 -6.5692 -6.5690 -6.5662 -6.5660 1.0893 1.0895 1.2047 1.2083 1.4651 1.4743 1.8672 1.8741 2.3373 2.3432 2.3747 2.3757 2.3993 2.4056 2.4166 2.4184 2.9086 2.9290 3.0397 3.0568 3.1826 3.1983 3.2620 3.2688 3.2867 3.2883 3.4575 3.4653 3.8537 3.8624 4.0153 4.0218 4.0697 4.0797 4.1696 4.1819 4.4764 4.5075 4.5767 4.5780 4.6448 4.6769 4.9580 4.9627 5.5112 5.5466 5.6421 5.6625 6.1807 6.1834 6.2520 6.2655 6.4218 6.4353 6.5984 6.6312 6.7355 6.7817 7.1402 7.1650 7.2104 7.2453 7.3043 7.3694 10.7127 10.7161 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 0.9622 0.9043 0.0001 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 0.1998 0.1998 ( 5996 PWs) bands (ev): -7.5278 -7.5276 -6.6831 -6.6818 -6.6707 -6.6690 -6.5798 -6.5774 0.8744 0.8760 1.0708 1.0844 1.2275 1.2396 2.0762 2.0864 2.3448 2.3512 2.3757 2.3905 2.6056 2.6235 2.7517 2.7946 2.8156 2.8299 2.9263 2.9780 3.1186 3.1394 3.2356 3.2736 3.3231 3.3355 3.4393 3.4626 3.8634 3.8991 4.0748 4.0986 4.1455 4.1602 4.2036 4.2518 4.4419 4.4884 4.6490 4.7020 4.8762 4.9018 4.9311 4.9496 5.6336 5.6891 5.8315 5.8713 6.0471 6.0615 6.1078 6.1137 6.1856 6.2253 6.2471 6.2619 6.6175 6.6799 7.1558 7.2185 7.3910 7.4191 7.9932 8.0095 10.1196 10.1267 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 k = 0.0000 0.1998 0.3996 ( 6008 PWs) bands (ev): -7.3343 -7.3338 -6.9010 -6.8999 -6.6522 -6.6502 -6.6012 -6.5989 1.0723 1.0742 1.3271 1.3417 1.4787 1.4924 1.7986 1.8123 2.1700 2.1947 2.3339 2.3500 2.3836 2.4090 2.4660 2.4989 2.8119 2.8384 2.9045 2.9566 3.0655 3.0860 3.2451 3.2806 3.3179 3.3226 3.5243 3.5494 3.7438 3.7807 4.0057 4.0368 4.0899 4.1192 4.1448 4.1884 4.4743 4.5232 4.6604 4.7045 4.7582 4.7761 4.9269 4.9465 5.6611 5.7116 5.7534 5.8008 6.1437 6.1510 6.2976 6.3188 6.4150 6.4374 6.4864 6.4975 6.8463 6.8552 6.9250 6.9547 7.0650 7.0852 7.5971 7.6183 11.0039 11.0234 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 0.9767 0.8896 0.1801 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3996 0.3996 ( 6020 PWs) bands (ev): -7.1446 -7.1437 -6.8592 -6.8578 -6.8085 -6.8066 -6.6876 -6.6853 1.0645 1.0673 1.5065 1.5145 1.5816 1.6342 1.7204 1.7542 1.9233 1.9485 2.3168 2.3242 2.4361 2.4504 2.4659 2.4929 2.5729 2.5999 2.7686 2.7772 2.9146 2.9315 3.2235 3.2456 3.3796 3.3829 3.6150 3.6196 3.6644 3.6913 3.9707 3.9759 4.0530 4.0658 4.2399 4.2519 4.5807 4.5994 4.7424 4.7727 4.8230 4.8591 4.9600 4.9706 5.7175 5.7286 5.7664 5.8087 6.3272 6.3372 6.3601 6.3679 6.3936 6.4322 6.5630 6.5897 6.7718 6.7917 6.8749 6.9103 7.1913 7.2135 7.6199 7.6375 11.1963 11.1987 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 0.9999 0.9996 0.9993 0.9951 0.9219 0.0008 0.0001 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 ( 6011 PWs) bands (ev): -7.6094 -7.6094 -6.6916 -6.6916 -6.5720 -6.5703 -6.5693 -6.5676 0.7839 0.7847 0.9634 0.9676 1.1297 1.1337 2.2117 2.2126 2.3559 2.3683 2.3940 2.4061 2.6664 2.6711 2.8575 2.8594 2.9493 2.9551 2.9835 3.0294 3.1083 3.1746 3.2287 3.2328 3.2365 3.2736 3.5167 3.5177 3.8080 3.8143 4.1075 4.1208 4.1471 4.1548 4.2312 4.2323 4.5751 4.5757 4.7831 4.7839 5.0383 5.0449 5.2006 5.2064 5.6952 5.7228 5.7917 5.8181 5.8337 5.8466 5.9463 5.9596 6.1234 6.1254 6.1423 6.1482 6.2927 6.3001 7.3464 7.3474 7.8695 7.8879 7.9613 7.9824 9.6884 9.6904 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 k = 0.2000-0.0000 0.1998 ( 5991 PWs) bands (ev): -7.5303 -7.5301 -6.6796 -6.6780 -6.6710 -6.6697 -6.5797 -6.5775 0.9009 0.9051 1.0387 1.0499 1.2257 1.2394 2.0894 2.1090 2.3418 2.3448 2.3941 2.4019 2.5632 2.5846 2.7553 2.7811 2.8344 2.8616 2.9873 3.0249 3.0519 3.0934 3.1422 3.1572 3.2735 3.3013 3.5272 3.5486 3.7771 3.7973 4.0461 4.0725 4.1117 4.1208 4.2137 4.2506 4.6388 4.6767 4.7858 4.8117 4.8711 4.8893 5.0944 5.1064 5.5588 5.6106 5.8326 5.8527 5.8824 5.8970 6.0677 6.0942 6.1857 6.2348 6.3076 6.3650 6.4625 6.4773 7.1663 7.1937 7.5901 7.6171 7.9205 7.9476 10.1063 10.1113 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 0.9994 0.5602 0.3010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.3996 ( 6010 PWs) bands (ev): -7.3359 -7.3355 -6.9023 -6.9013 -6.6500 -6.6480 -6.6000 -6.5977 1.1621 1.1758 1.2102 1.2376 1.4862 1.5112 1.7942 1.8163 2.1912 2.2181 2.3298 2.3551 2.3959 2.4096 2.4512 2.4814 2.8055 2.8112 2.9218 3.0022 3.0503 3.0763 3.0785 3.1199 3.3137 3.3367 3.5320 3.6003 3.7613 3.7729 3.9608 3.9942 4.0940 4.1137 4.1919 4.2386 4.5186 4.5544 4.7668 4.7938 4.8509 4.8772 4.9846 4.9948 5.5695 5.6025 5.7253 5.7446 6.0780 6.1128 6.1575 6.2001 6.3797 6.3951 6.6363 6.6800 6.8484 6.8616 6.9690 7.0142 7.0803 7.1137 7.5344 7.5596 11.0262 11.0395 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 0.9982 0.9945 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 0.1998 0.1998 ( 6008 PWs) bands (ev): -7.4500 -7.4500 -6.6795 -6.6778 -6.6736 -6.6725 -6.6673 -6.6654 0.9618 0.9629 1.1068 1.1213 1.2777 1.2974 1.9688 1.9716 2.3429 2.3582 2.3786 2.4052 2.5481 2.5703 2.6455 2.6722 2.6924 2.7096 2.9440 2.9640 3.0214 3.0281 3.1287 3.1642 3.3057 3.3158 3.6045 3.6184 3.7228 3.7636 4.0332 4.0672 4.1125 4.1222 4.1467 4.1739 4.5647 4.6143 4.8087 4.8346 4.9677 4.9760 5.0318 5.0512 5.6611 5.7180 5.8068 5.8401 5.9760 6.0147 6.1166 6.1290 6.2453 6.2553 6.4182 6.4463 6.6639 6.7150 6.9190 6.9514 7.6378 7.6460 7.8498 7.8665 10.1414 10.1427 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 0.9706 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1998 0.3996 ( 6012 PWs) bands (ev): -7.2697 -7.2693 -6.8748 -6.8735 -6.6721 -6.6703 -6.6668 -6.6662 1.0892 1.0934 1.2098 1.2325 1.4322 1.4525 1.6892 1.7035 2.2580 2.2804 2.3394 2.3525 2.4080 2.4226 2.4558 2.4891 2.6784 2.6866 2.9042 2.9536 3.0115 3.0319 3.1341 3.1643 3.3270 3.3339 3.6033 3.6518 3.7428 3.7567 3.9691 4.0166 4.1076 4.1299 4.1577 4.1898 4.5469 4.5941 4.7948 4.8262 4.8778 4.9066 4.9897 5.0147 5.6626 5.7130 5.7812 5.8293 6.1231 6.1487 6.3189 6.3256 6.3643 6.4013 6.6306 6.6605 6.7892 6.8060 7.0226 7.0576 7.2819 7.3108 7.5175 7.5386 10.6960 10.7038 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 0.9994 0.9914 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 0.3996 0.3996 ( 5999 PWs) bands (ev): -7.0990 -7.0984 -6.8481 -6.8468 -6.8065 -6.8047 -6.7244 -6.7224 0.9761 0.9783 1.2601 1.2760 1.3582 1.3728 1.4737 1.4816 2.2722 2.3044 2.3624 2.3809 2.4637 2.4837 2.5055 2.5264 2.5557 2.5780 2.8436 2.8646 2.9133 2.9342 3.2036 3.2153 3.3135 3.3276 3.6473 3.6730 3.7864 3.7992 3.9749 3.9991 4.0297 4.0621 4.2250 4.2354 4.6491 4.6864 4.8018 4.8224 4.8922 4.9002 5.0529 5.0607 5.6975 5.7133 5.7613 5.7925 6.3503 6.3715 6.5149 6.5263 6.5493 6.5770 6.6935 6.7099 6.8554 6.8590 7.0459 7.0668 7.2595 7.2736 7.5990 7.6123 10.7113 10.7149 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 0.9998 0.9990 0.0264 0.0116 0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6006 PWs) bands (ev): -7.3833 -7.3833 -6.9667 -6.9667 -6.5683 -6.5674 -6.5652 -6.5643 1.1518 1.1543 1.3126 1.3369 1.3982 1.4244 1.8487 1.8518 2.1253 2.1323 2.3928 2.3978 2.4473 2.4640 2.4735 2.4921 2.8597 2.8628 2.9296 2.9447 3.0460 3.0724 3.1400 3.1531 3.3274 3.3296 3.5434 3.5642 3.6512 3.6742 3.9973 4.0060 4.0320 4.0406 4.1596 4.1661 4.5650 4.5651 4.6279 4.6299 5.3940 5.4161 5.4771 5.4946 5.6643 5.6981 5.7527 5.7814 5.8493 5.8523 6.0316 6.0330 6.0510 6.0561 6.1330 6.1358 6.5916 6.5940 7.0204 7.0205 7.5449 7.5576 7.6009 7.6147 10.7218 10.7220 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1998 ( 6012 PWs) bands (ev): -7.3169 -7.3164 -6.9315 -6.9304 -6.6418 -6.6396 -6.6005 -6.5980 1.1819 1.1948 1.3282 1.3430 1.4423 1.4781 1.7813 1.7999 2.0730 2.1135 2.3051 2.3685 2.4160 2.4369 2.4594 2.4977 2.7787 2.7948 2.9300 2.9514 2.9767 2.9863 3.0132 3.0364 3.3328 3.3701 3.5620 3.6190 3.6549 3.6964 3.9585 3.9823 4.0988 4.1150 4.1592 4.1716 4.6197 4.6487 4.7570 4.7684 5.1437 5.1486 5.3974 5.4061 5.6086 5.6653 5.8172 5.8249 5.9663 5.9671 6.0207 6.0734 6.1962 6.2382 6.2696 6.3111 6.7134 6.7166 7.0068 7.0332 7.2464 7.2591 7.6838 7.7107 10.9800 10.9929 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 k = 0.4000-0.0000 0.3996 ( 6026 PWs) bands (ev): -7.1551 -7.1543 -6.8478 -6.8463 -6.8169 -6.8153 -6.6789 -6.6768 1.1896 1.1930 1.3740 1.3807 1.5839 1.6123 1.7337 1.7556 1.9650 1.9790 2.3322 2.3735 2.3933 2.4082 2.4590 2.4703 2.5148 2.5509 2.8173 2.8330 2.9021 2.9039 2.9923 3.0138 3.3561 3.3828 3.5804 3.6476 3.7052 3.7315 3.8990 3.9152 4.1478 4.1579 4.2083 4.2272 4.5954 4.6258 4.8920 4.9098 4.9552 4.9663 5.2920 5.2995 5.6351 5.6790 5.8450 5.8744 6.0516 6.0563 6.1431 6.1687 6.2881 6.3102 6.5977 6.6065 6.8032 6.8234 7.0451 7.0594 7.1629 7.1887 7.6285 7.6591 11.4296 11.4477 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 0.0001 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 0.1998 0.1998 ( 6017 PWs) bands (ev): -7.2517 -7.2513 -6.9013 -6.8999 -6.6692 -6.6678 -6.6635 -6.6614 1.1163 1.1275 1.2813 1.2974 1.3754 1.4161 1.6826 1.6950 2.1610 2.2047 2.3504 2.3782 2.4038 2.4341 2.4950 2.5264 2.6880 2.7051 2.8819 2.9022 2.9204 2.9413 2.9912 3.0456 3.3780 3.4052 3.5866 3.6306 3.7121 3.7290 3.9771 4.0165 4.0592 4.0654 4.1641 4.1751 4.6317 4.6593 4.9104 4.9357 5.1588 5.1660 5.1939 5.2038 5.6861 5.7568 5.7718 5.7872 5.9047 5.9690 6.1629 6.1835 6.3101 6.3117 6.6506 6.6870 6.7231 6.7386 6.9544 6.9849 7.3933 7.4151 7.5780 7.5883 10.6553 10.6607 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 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 0.1998 0.3996 ( 6000 PWs) bands (ev): -7.1071 -7.1065 -6.8396 -6.8380 -6.8122 -6.8106 -6.7185 -6.7167 1.0559 1.0595 1.1704 1.1908 1.3549 1.3851 1.4790 1.4950 2.2856 2.3094 2.3884 2.4244 2.4419 2.4740 2.4919 2.5248 2.5382 2.5658 2.8214 2.8607 2.9337 2.9485 2.9661 2.9954 3.4047 3.4277 3.5833 3.6393 3.7693 3.8010 3.9529 3.9672 4.1395 4.1476 4.1699 4.1902 4.6616 4.6979 4.8882 4.9254 5.0328 5.0436 5.2053 5.2108 5.6386 5.6940 5.7623 5.8196 6.1266 6.1449 6.3851 6.3877 6.4692 6.4953 6.7805 6.8151 6.9090 6.9187 7.1564 7.1659 7.2460 7.2548 7.5678 7.5886 10.7246 10.7329 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 0.9974 0.9968 0.4389 0.1028 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 0.3996 0.3996 ( 5995 PWs) bands (ev): -6.9872 -6.9871 -6.8306 -6.8297 -6.8190 -6.8186 -6.8047 -6.8037 0.8521 0.8530 0.9597 0.9681 1.1509 1.1632 1.2139 1.2175 2.4180 2.4396 2.5064 2.5233 2.5477 2.5571 2.5845 2.6096 2.6125 2.6257 2.8529 2.8654 2.8716 2.8816 3.0011 3.0255 3.4413 3.4490 3.5966 3.6246 3.9188 3.9352 4.0143 4.0263 4.0529 4.0655 4.1889 4.2005 4.7577 4.7904 4.9035 4.9326 4.9863 5.0084 5.1913 5.2038 5.6637 5.7008 5.7561 5.7737 6.4305 6.4479 6.7036 6.7089 6.8526 6.8705 6.9253 6.9390 7.0307 7.0571 7.3284 7.3417 7.4026 7.4093 7.5492 7.5531 10.1405 10.1437 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 0.9307 0.7883 0.0000 0.0000 0.0000 0.0000 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 0.1998-0.0000 ( 6013 PWs) bands (ev): -7.6067 -7.6067 -6.6958 -6.6957 -6.5719 -6.5703 -6.5688 -6.5672 0.7825 0.7839 0.9580 0.9667 1.1395 1.1496 2.2074 2.2105 2.3395 2.3407 2.3794 2.3816 2.7247 2.7642 2.8606 2.8718 2.9050 2.9083 3.0172 3.0487 3.1372 3.1574 3.2639 3.2766 3.3289 3.3396 3.3661 3.3869 3.9359 3.9737 4.0880 4.0923 4.1668 4.1832 4.3163 4.3596 4.5398 4.5873 4.6241 4.6751 4.7908 4.8026 5.0195 5.0203 5.5660 5.6035 5.8317 5.8382 5.9534 5.9816 6.0253 6.0354 6.1595 6.1804 6.3090 6.3195 6.3620 6.3875 7.4978 7.5731 7.6550 7.6655 7.8471 7.9036 9.7275 9.7276 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 0.9995 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3996-0.0000 ( 5998 PWs) bands (ev): -7.3659 -7.3658 -6.9867 -6.9867 -6.5687 -6.5680 -6.5641 -6.5635 1.1396 1.1403 1.2805 1.2886 1.4712 1.4892 1.8505 1.8595 2.2561 2.2695 2.3425 2.3566 2.3927 2.4044 2.4054 2.4120 2.8634 2.8714 3.0223 3.0313 3.0729 3.0747 3.2975 3.2977 3.3370 3.3428 3.4471 3.4598 3.7936 3.8066 3.9835 3.9921 4.0749 4.0796 4.1790 4.1939 4.4300 4.4588 4.6459 4.6709 4.7857 4.7863 4.9978 5.0006 5.5176 5.5373 5.7453 5.7511 6.1764 6.1863 6.2420 6.2485 6.4639 6.4780 6.6124 6.6462 6.7175 6.7674 7.0720 7.1378 7.1654 7.1777 7.2495 7.3099 10.7193 10.7204 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 0.5350 0.2905 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 0.3996 0.1998 ( 6008 PWs) bands (ev): -7.3012 -7.3007 -6.9492 -6.9482 -6.6393 -6.6367 -6.6030 -6.6001 1.1090 1.1108 1.3856 1.4047 1.4783 1.4928 1.7899 1.8038 2.1421 2.1707 2.2996 2.3257 2.3890 2.3907 2.4163 2.4527 2.8267 2.8487 2.9022 2.9234 3.0010 3.0102 3.2447 3.2885 3.3465 3.3546 3.5222 3.5422 3.7305 3.7568 3.9798 4.0035 4.1070 4.1303 4.1621 4.1771 4.4670 4.5065 4.6665 4.7263 4.8099 4.8684 4.9660 4.9817 5.6566 5.6920 5.8395 5.8633 6.1668 6.1804 6.2731 6.2802 6.4075 6.4267 6.5126 6.5333 6.8478 6.8642 6.9263 6.9464 7.0025 7.0083 7.5594 7.5811 11.0414 11.0555 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 0.9865 0.9466 0.0311 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1998 0.0000 ( 5991 PWs) bands (ev): -7.5240 -7.5238 -6.6829 -6.6812 -6.6772 -6.6761 -6.5782 -6.5758 0.9016 0.9033 1.0533 1.0625 1.2360 1.2528 2.0955 2.1134 2.3505 2.3542 2.3840 2.3876 2.5078 2.5221 2.8017 2.8380 2.8592 2.8978 2.9647 2.9798 3.0215 3.0548 3.1056 3.1224 3.2882 3.3086 3.5541 3.5677 3.7492 3.7891 4.0461 4.0757 4.1200 4.1284 4.1724 4.2099 4.6286 4.6865 4.7702 4.8142 4.9322 4.9459 5.1316 5.1383 5.5986 5.6429 5.8278 5.8409 5.8834 5.9000 6.0663 6.0902 6.2067 6.2575 6.2968 6.3573 6.4338 6.4573 7.1457 7.1763 7.6014 7.6245 7.9133 7.9358 10.0999 10.1042 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 0.9997 0.9130 0.6523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3996-0.0000 ( 6010 PWs) bands (ev): -7.2978 -7.2973 -6.9476 -6.9466 -6.6452 -6.6426 -6.6026 -6.5998 1.1792 1.1894 1.2640 1.2879 1.5101 1.5469 1.7964 1.8202 2.1164 2.1443 2.3258 2.3494 2.3909 2.4160 2.4189 2.4558 2.7985 2.8025 2.9172 2.9821 2.9944 3.0287 3.0659 3.0888 3.3367 3.3496 3.5683 3.6188 3.7133 3.7461 3.9493 3.9814 4.1036 4.1236 4.1443 4.1831 4.4978 4.5432 4.8243 4.8481 4.9441 4.9457 5.0478 5.0545 5.5758 5.6017 5.7942 5.8056 6.0707 6.1035 6.1704 6.2044 6.4132 6.4304 6.6323 6.6812 6.8477 6.8572 6.9234 6.9601 7.0456 7.0733 7.5080 7.5340 11.0470 11.0559 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 0.9795 0.9311 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 0.3996 0.1998 ( 6012 PWs) bands (ev): -7.2392 -7.2387 -6.9177 -6.9165 -6.6685 -6.6669 -6.6610 -6.6598 1.1010 1.1054 1.2498 1.2715 1.4319 1.4556 1.6880 1.6996 2.2408 2.2670 2.3056 2.3196 2.3939 2.4225 2.4382 2.4709 2.7148 2.7250 2.8979 2.9284 2.9588 2.9698 3.1388 3.1548 3.3264 3.3483 3.6553 3.6914 3.6973 3.7206 3.9681 4.0089 4.0773 4.1096 4.1649 4.1740 4.5270 4.5712 4.8364 4.8647 4.9232 4.9501 5.0381 5.0461 5.6583 5.6986 5.8381 5.8736 6.1503 6.1742 6.2916 6.2978 6.3796 6.4166 6.6370 6.6636 6.7891 6.8017 7.0203 7.0547 7.2319 7.2596 7.5040 7.5222 10.7373 10.7413 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 0.9982 0.9738 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 0.1998 0.0000 ( 6012 PWs) bands (ev): -7.3119 -7.3114 -6.9287 -6.9275 -6.6488 -6.6466 -6.6023 -6.5998 1.1654 1.1745 1.3222 1.3378 1.4627 1.5097 1.7859 1.8083 2.0337 2.0686 2.3538 2.3962 2.4204 2.4545 2.4681 2.5068 2.8197 2.8362 2.8842 2.8932 2.9375 2.9526 3.0172 3.0316 3.3517 3.3809 3.5754 3.6014 3.6740 3.6765 3.9623 3.9829 4.0610 4.0801 4.1521 4.1693 4.6178 4.6559 4.8000 4.8135 5.1544 5.1652 5.4036 5.4152 5.6346 5.6966 5.7792 5.7921 5.9803 5.9989 6.0294 6.0680 6.2050 6.2335 6.2748 6.3092 6.6962 6.7007 7.0014 7.0286 7.2655 7.2778 7.6799 7.7065 10.9617 10.9777 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 k =-0.4000 0.3996 0.0000 ( 6026 PWs) bands (ev): -7.1250 -7.1240 -6.8513 -6.8497 -6.8312 -6.8293 -6.6941 -6.6916 1.1752 1.1775 1.3492 1.3552 1.5553 1.5780 1.8294 1.8556 1.9235 1.9769 2.3436 2.3708 2.4224 2.4250 2.4691 2.4992 2.5208 2.5361 2.8020 2.8085 2.8697 2.8805 2.9458 2.9699 3.4029 3.4244 3.5777 3.6373 3.7010 3.7171 3.8803 3.8973 4.1451 4.1458 4.1545 4.1743 4.5557 4.5849 4.9847 4.9983 5.0288 5.0422 5.2951 5.3049 5.6400 5.6813 5.8493 5.8828 6.0612 6.0681 6.1701 6.1895 6.3211 6.3433 6.6145 6.6174 6.7813 6.7975 7.0551 7.0692 7.1296 7.1539 7.6421 7.6712 11.2766 11.2906 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 0.9999 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 0.3996 0.1998 ( 6000 PWs) bands (ev): -7.0835 -7.0828 -6.8433 -6.8419 -6.8262 -6.8246 -6.7259 -6.7239 1.0403 1.0432 1.1683 1.1834 1.3563 1.3817 1.5008 1.5095 2.2958 2.3203 2.3892 2.3996 2.4682 2.4886 2.5015 2.5343 2.5525 2.5692 2.8211 2.8570 2.8902 2.9189 2.9397 2.9727 3.4302 3.4411 3.5904 3.6368 3.7919 3.7999 3.9409 3.9580 4.0940 4.1061 4.1630 4.1768 4.6268 4.6572 4.9667 4.9986 5.0571 5.0663 5.2222 5.2258 5.6349 5.6751 5.8000 5.8465 6.1415 6.1561 6.3818 6.3876 6.4947 6.5205 6.7855 6.8224 6.8966 6.9066 7.1524 7.1636 7.2269 7.2373 7.5814 7.6007 10.6946 10.7046 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 0.9979 0.9968 0.1071 0.0177 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 6.4658 ev ! total energy = -443.58957728 Ry Harris-Foulkes estimate = -443.58957728 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.36833223 Ry hartree contribution = 156.82679061 Ry xc contribution = -167.11973155 Ry ewald contribution = -232.92791304 Ry smearing contrib. (-TS) = -0.00039107 Ry convergence has been achieved in 17 iterations Writing output data file FeCuSe2.save init_run : 11.78s CPU 22.92s WALL ( 1 calls) electrons : 187.03s CPU 193.76s WALL ( 1 calls) Called by init_run: wfcinit : 4.32s CPU 5.38s WALL ( 1 calls) potinit : 0.36s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 159.17s CPU 163.86s WALL ( 17 calls) sum_band : 22.49s CPU 22.90s WALL ( 17 calls) v_of_rho : 0.29s CPU 1.24s WALL ( 18 calls) v_h : 0.01s CPU 0.02s WALL ( 18 calls) v_xc : 0.27s CPU 0.82s WALL ( 18 calls) newd : 5.06s CPU 5.27s WALL ( 18 calls) mix_rho : 0.47s CPU 1.31s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.50s WALL ( 945 calls) cegterg : 152.05s CPU 156.50s WALL ( 459 calls) Called by sum_band: sum_band:bec : 2.51s CPU 2.64s WALL ( 459 calls) addusdens : 1.58s CPU 1.58s WALL ( 17 calls) Called by *egterg: h_psi : 76.13s CPU 77.94s WALL ( 1545 calls) s_psi : 9.99s CPU 10.03s WALL ( 1545 calls) g_psi : 0.18s CPU 0.17s WALL ( 1059 calls) cdiaghg : 38.41s CPU 38.20s WALL ( 1518 calls) cegterg:over : 13.31s CPU 13.12s WALL ( 1059 calls) cegterg:upda : 2.90s CPU 3.23s WALL ( 1059 calls) cegterg:last : 1.81s CPU 1.94s WALL ( 459 calls) Called by h_psi: h_psi:vloc : 55.95s CPU 56.77s WALL ( 1545 calls) h_psi:vnl : 20.04s CPU 20.90s WALL ( 1545 calls) add_vuspsi : 7.71s CPU 8.15s WALL ( 1545 calls) General routines calbec : 17.30s CPU 17.67s WALL ( 2004 calls) fft : 0.65s CPU 1.61s WALL ( 542 calls) ffts : 0.09s CPU 0.13s WALL ( 140 calls) fftw : 64.32s CPU 64.90s WALL ( 388240 calls) interpolate : 0.19s CPU 0.24s WALL ( 140 calls) Parallel routines fft_scatter : 43.61s CPU 43.39s WALL ( 388922 calls) PWSCF : 3m29.09s CPU 4m13.23s WALL This run was terminated on: 10:47:36 15Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=