Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: one sub-group per band group 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 58 44 12 2002 1337 196 Max 59 45 13 2005 1355 201 Sum 2093 1609 441 72087 48421 7135 bravais-lattice index = 14 lattice parameter (alat) = 10.2667 a.u. unit-cell volume = 1077.6787 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 10.266692 celldm(2)= 1.000000 celldm(3)= 0.995859 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.995859 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.004159 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/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. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cu read from file: /users/gautes/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 S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sn 14.00 118.71000 Sn( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 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 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2008317), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4016635), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2008317), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4016635), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2008317), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4016635), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2008317), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4016635), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2008317), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4016635), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2008317), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4016635), 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 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 72087 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 48421 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 338, 82) NL pseudopotentials 0.70 Mb ( 169, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2004) G-vector shells 0.01 Mb ( 955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 338, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 67.99778, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 13.1 secs total energy = -552.79734947 Ry Harris-Foulkes estimate = -553.47587474 Ry estimated scf accuracy < 0.84181249 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 5.4 total cpu time spent up to now is 21.9 secs total energy = -551.81711557 Ry Harris-Foulkes estimate = -557.23022464 Ry estimated scf accuracy < 32.74663317 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 4.1 total cpu time spent up to now is 30.3 secs total energy = -553.41561137 Ry Harris-Foulkes estimate = -553.48033111 Ry estimated scf accuracy < 0.14228077 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 36.3 secs total energy = -553.43214527 Ry Harris-Foulkes estimate = -553.46100392 Ry estimated scf accuracy < 0.08204446 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.8 secs total energy = -553.44340937 Ry Harris-Foulkes estimate = -553.45307429 Ry estimated scf accuracy < 0.03199886 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 2.1 total cpu time spent up to now is 47.3 secs total energy = -553.44641911 Ry Harris-Foulkes estimate = -553.45333975 Ry estimated scf accuracy < 0.05656028 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 52.4 secs total energy = -553.44957787 Ry Harris-Foulkes estimate = -553.44963249 Ry estimated scf accuracy < 0.00018190 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.9 total cpu time spent up to now is 59.9 secs total energy = -553.44964605 Ry Harris-Foulkes estimate = -553.44967445 Ry estimated scf accuracy < 0.00011205 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.1 total cpu time spent up to now is 65.0 secs total energy = -553.44965744 Ry Harris-Foulkes estimate = -553.44966845 Ry estimated scf accuracy < 0.00009486 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 1.2 total cpu time spent up to now is 69.8 secs total energy = -553.44966246 Ry Harris-Foulkes estimate = -553.44966256 Ry estimated scf accuracy < 0.00000078 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.9 total cpu time spent up to now is 77.2 secs total energy = -553.44966282 Ry Harris-Foulkes estimate = -553.44966288 Ry estimated scf accuracy < 0.00000028 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 1.2 total cpu time spent up to now is 82.0 secs total energy = -553.44966282 Ry Harris-Foulkes estimate = -553.44966283 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-11, avg # of iterations = 2.9 total cpu time spent up to now is 87.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6035 PWs) bands (ev): -15.3570 -15.3570 -15.3543 -15.3543 -14.3734 -14.3734 -14.3084 -14.3084 -14.3054 -14.3054 -7.1984 -7.1984 -5.6864 -5.6864 -5.6777 -5.6777 -5.6701 -5.6701 -0.7800 -0.7800 1.7784 1.7784 1.9510 1.9510 2.9035 2.9035 3.0194 3.0194 3.0702 3.0702 3.5430 3.5430 3.5576 3.5576 3.5992 3.5992 3.6029 3.6029 3.7777 3.7777 3.7781 3.7781 4.8895 4.8895 5.2277 5.2277 5.2526 5.2526 5.3480 5.3480 5.4701 5.4701 5.4875 5.4875 5.8312 5.8312 6.0215 6.0215 6.4823 6.4823 6.5382 6.5382 6.5921 6.5921 6.9903 6.9903 8.0755 8.0755 8.0939 8.0939 8.1092 8.1092 8.3258 8.3258 9.7667 9.7667 9.9414 9.9414 9.9918 9.9918 10.6273 10.6273 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 0.0000 0.0000 k = 0.0000 0.0000 0.2008 ( 6055 PWs) bands (ev): -15.3570 -15.3570 -15.3543 -15.3543 -14.3735 -14.3735 -14.3084 -14.3084 -14.3053 -14.3053 -7.0968 -7.0968 -5.8384 -5.8384 -5.6806 -5.6806 -5.6716 -5.6716 -0.6234 -0.6234 1.9075 1.9075 2.0588 2.0588 2.7041 2.7041 2.8964 2.8964 2.9679 2.9679 3.3961 3.3961 3.4152 3.4152 3.5197 3.5197 3.5438 3.5438 3.8087 3.8087 3.8194 3.8194 5.1110 5.1110 5.2242 5.2242 5.2307 5.2307 5.2973 5.2973 5.4249 5.4249 5.4689 5.4689 5.6427 5.6427 6.0454 6.0454 6.4824 6.4824 6.5509 6.5509 6.6150 6.6150 7.1726 7.1726 7.8514 7.8514 7.9747 7.9747 8.0043 8.0043 8.8900 8.8900 9.8715 9.8715 10.3318 10.3318 10.4222 10.4222 10.8938 10.8938 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 0.0000 0.0000 k = 0.0000 0.0000 0.4017 ( 6042 PWs) bands (ev): -15.3571 -15.3571 -15.3542 -15.3542 -14.3738 -14.3738 -14.3084 -14.3084 -14.3050 -14.3050 -6.8476 -6.8476 -6.1868 -6.1868 -5.6737 -5.6737 -5.6621 -5.6621 -0.3365 -0.3365 2.1232 2.1232 2.2373 2.2373 2.4933 2.4933 2.7948 2.7948 2.8869 2.8869 2.9395 2.9395 2.9812 2.9812 3.4861 3.4861 3.5117 3.5117 3.8552 3.8552 3.8762 3.8762 5.1760 5.1760 5.2198 5.2198 5.2336 5.2336 5.2815 5.2815 5.4395 5.4395 5.4533 5.4533 5.5609 5.5609 6.0330 6.0330 6.5541 6.5541 6.6273 6.6273 6.6690 6.6690 7.3531 7.3531 7.7055 7.7055 7.7103 7.7103 7.7651 7.7651 9.6080 9.6080 10.0221 10.0221 11.2625 11.2625 11.3844 11.3844 11.4900 11.4900 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 0.0436 0.0436 0.0312 0.0312 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 6059 PWs) bands (ev): -15.3570 -15.3570 -15.3543 -15.3542 -14.3735 -14.3735 -14.3083 -14.3082 -14.3055 -14.3053 -7.0998 -7.0998 -5.8426 -5.8425 -5.6794 -5.6747 -5.6686 -5.6639 -0.6348 -0.6340 1.9064 1.9106 2.0728 2.0728 2.6660 2.6668 2.9127 2.9155 3.0082 3.0098 3.3365 3.3437 3.5155 3.5242 3.5345 3.5500 3.5894 3.6052 3.6338 3.6484 3.7559 3.7721 5.0219 5.0403 5.0863 5.2098 5.2439 5.2645 5.3552 5.3810 5.4377 5.5152 5.5941 5.7289 5.8016 5.8500 5.9921 6.0225 6.3175 6.3753 6.4392 6.4960 6.7567 6.7872 7.0711 7.0945 7.6359 7.6671 7.9658 7.9683 8.1244 8.1376 8.7955 8.8070 9.9136 9.9276 10.2194 10.3019 10.3909 10.4615 10.9241 10.9255 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 0.8842 0.4352 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 0.2000 0.2008 ( 6062 PWs) bands (ev): -15.3571 -15.3570 -15.3543 -15.3542 -14.3737 -14.3737 -14.3084 -14.3082 -14.3053 -14.3052 -7.0045 -7.0042 -5.8609 -5.8555 -5.7799 -5.7780 -5.6874 -5.6795 -0.5258 -0.5243 1.9742 1.9824 2.1218 2.1296 2.3726 2.4443 2.8338 2.9118 2.9378 2.9929 3.2754 3.2886 3.3831 3.4014 3.5121 3.5258 3.5654 3.5810 3.6937 3.7038 3.7840 3.7968 5.0804 5.0994 5.1804 5.2140 5.2443 5.2524 5.3255 5.3473 5.3975 5.4861 5.5719 5.6682 5.7732 5.8396 6.0452 6.0545 6.2831 6.3429 6.4467 6.5094 6.7826 6.8109 7.1730 7.2024 7.6006 7.6501 7.7841 7.8025 8.1891 8.2064 8.9599 8.9723 10.2741 10.2979 10.4632 10.5174 10.5781 10.6367 11.1591 11.1628 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 0.9903 0.7278 0.0001 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 0.2000 0.4017 ( 6061 PWs) bands (ev): -15.3572 -15.3570 -15.3543 -15.3542 -14.3740 -14.3739 -14.3084 -14.3083 -14.3051 -14.3049 -6.7746 -6.7739 -6.1409 -6.1367 -5.7663 -5.7585 -5.7140 -5.7046 -0.3322 -0.3297 1.9222 1.9871 2.2366 2.2560 2.3122 2.3236 2.6334 2.6533 2.7855 2.8131 3.1296 3.1583 3.2707 3.3143 3.4845 3.5130 3.5174 3.5383 3.7382 3.7417 3.8359 3.8465 5.0834 5.1634 5.2052 5.2343 5.2411 5.2889 5.3202 5.3584 5.4160 5.4421 5.5989 5.6548 5.7159 5.7821 6.0515 6.0724 6.2855 6.3150 6.5358 6.5954 6.7883 6.8182 7.3165 7.3567 7.5151 7.5201 7.6765 7.7365 7.9462 7.9708 9.4985 9.5062 10.5361 10.6046 11.1574 11.1606 11.5447 11.5577 11.6548 11.6644 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 0.2789 0.0047 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 0.4000-0.0000 ( 6028 PWs) bands (ev): -15.3570 -15.3570 -15.3544 -15.3543 -14.3738 -14.3738 -14.3082 -14.3081 -14.3054 -14.3053 -6.8627 -6.8627 -6.1754 -6.1754 -5.6712 -5.6684 -5.6595 -5.6568 -0.3692 -0.3686 2.1019 2.1063 2.3099 2.3258 2.4428 2.4619 2.8202 2.8218 2.8795 2.8903 2.9233 2.9249 3.0421 3.0531 3.4968 3.4993 3.5895 3.6018 3.6726 3.6811 3.7221 3.7356 5.0636 5.0814 5.1148 5.1415 5.2854 5.3009 5.4058 5.4104 5.5955 5.6683 5.7234 5.7580 5.8312 5.9503 6.0457 6.0896 6.1530 6.1577 6.3072 6.3763 7.0070 7.0268 7.2465 7.2546 7.4722 7.5080 7.7064 7.7317 7.8088 7.8367 9.3545 9.3579 9.9138 9.9168 11.2575 11.3498 11.4000 11.4058 11.4333 11.5083 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 0.0411 0.0066 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 0.4000 0.2008 ( 6068 PWs) bands (ev): -15.3571 -15.3570 -15.3544 -15.3543 -14.3740 -14.3739 -14.3082 -14.3081 -14.3053 -14.3052 -6.7861 -6.7853 -6.1291 -6.1248 -5.7665 -5.7598 -5.7107 -5.7021 -0.3527 -0.3495 1.9289 1.9991 2.1957 2.2172 2.3677 2.3828 2.6459 2.6684 2.7865 2.7981 3.1522 3.1807 3.2796 3.3288 3.4979 3.5127 3.5651 3.5735 3.6355 3.6510 3.7432 3.7584 5.0778 5.1021 5.1478 5.1737 5.2699 5.3094 5.3631 5.3843 5.5762 5.6331 5.7565 5.8003 5.8912 5.9653 6.0221 6.0925 6.1513 6.1736 6.3127 6.3887 7.0995 7.1058 7.1508 7.1866 7.4957 7.5198 7.5945 7.6620 7.9337 7.9744 9.3327 9.3371 10.3977 10.4884 11.0981 11.1363 11.5544 11.5738 11.7861 11.8026 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 0.9938 0.5289 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 0.4000 0.4017 ( 6061 PWs) bands (ev): -15.3572 -15.3571 -15.3544 -15.3543 -14.3743 -14.3742 -14.3082 -14.3082 -14.3051 -14.3049 -6.6140 -6.6129 -6.0457 -6.0393 -5.9352 -5.9332 -5.8228 -5.8131 -0.3219 -0.3196 1.6556 1.6915 2.2274 2.2338 2.3153 2.3336 2.5487 2.5650 2.8003 2.8125 3.1219 3.1229 3.3196 3.3431 3.5520 3.5795 3.5899 3.6229 3.6640 3.6833 3.7918 3.8047 5.0950 5.1470 5.1945 5.2392 5.3155 5.3511 5.3617 5.3971 5.4846 5.5168 5.7832 5.8289 5.8539 5.9028 6.0585 6.1092 6.1589 6.2087 6.4582 6.5350 7.0379 7.0818 7.2583 7.2678 7.3974 7.4231 7.7779 7.8318 7.9975 8.0296 9.3008 9.3075 10.7113 10.7716 11.6435 11.6577 11.9028 11.9213 12.1266 12.1332 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 0.0002 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 0.2000-0.0000 ( 6058 PWs) bands (ev): -15.3571 -15.3570 -15.3544 -15.3543 -14.3737 -14.3737 -14.3083 -14.3081 -14.3055 -14.3053 -7.0072 -7.0069 -5.8568 -5.8513 -5.7875 -5.7857 -5.6805 -5.6727 -0.5307 -0.5281 1.9849 1.9892 2.1365 2.1392 2.3830 2.4580 2.8398 2.8765 2.9440 2.9493 3.2151 3.2237 3.5218 3.5255 3.5256 3.5372 3.5824 3.5949 3.6258 3.6310 3.7354 3.7463 5.0842 5.0905 5.1609 5.2097 5.2605 5.2909 5.2930 5.3588 5.4654 5.4687 5.6895 5.6932 5.8291 5.9072 5.9082 5.9842 6.1953 6.2845 6.5003 6.5226 6.9287 6.9324 7.1596 7.1910 7.4651 7.4750 7.9011 7.9059 8.1611 8.1788 8.9191 8.9253 10.2177 10.3338 10.4434 10.4963 10.5635 10.5867 11.1948 11.1952 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 0.0000 0.0000 k = 0.2000 0.2000 0.2008 ( 6042 PWs) bands (ev): -15.3571 -15.3570 -15.3544 -15.3543 -14.3739 -14.3739 -14.3083 -14.3081 -14.3053 -14.3051 -6.9188 -6.9188 -5.8801 -5.8798 -5.7798 -5.7793 -5.7688 -5.7667 -0.4804 -0.4796 1.9407 1.9468 2.0731 2.0732 2.2987 2.2991 2.8702 2.8795 2.9512 2.9748 3.1213 3.1295 3.4484 3.4502 3.5063 3.5147 3.5917 3.5952 3.7370 3.7391 3.7673 3.7738 5.1092 5.1808 5.1944 5.2054 5.2696 5.2903 5.2914 5.3489 5.4281 5.5025 5.6104 5.6172 5.9354 5.9831 5.9976 6.0724 6.1743 6.2526 6.4821 6.4958 6.9219 6.9417 7.2686 7.2846 7.4140 7.4375 8.0141 8.0351 8.0545 8.0641 8.8584 8.8645 10.5072 10.5641 10.6648 10.6732 10.7267 10.7559 11.2457 11.2598 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 0.0000 0.0000 k = 0.2000 0.2000 0.4017 ( 6054 PWs) bands (ev): -15.3572 -15.3570 -15.3544 -15.3543 -14.3742 -14.3741 -14.3083 -14.3082 -14.3051 -14.3049 -6.7114 -6.7108 -6.1036 -6.0980 -5.8060 -5.7988 -5.7663 -5.7642 -0.3935 -0.3913 1.8472 1.8550 1.9166 1.9509 2.1355 2.1648 2.8162 2.8318 2.9457 2.9516 3.2406 3.3100 3.3386 3.3442 3.4905 3.5174 3.5562 3.5591 3.7561 3.7659 3.8197 3.8225 5.1100 5.1633 5.2251 5.2472 5.2701 5.2969 5.3057 5.3337 5.4994 5.5344 5.6292 5.6571 5.9218 6.0121 6.0431 6.0812 6.1629 6.2252 6.5699 6.5700 6.8861 6.9128 7.3408 7.3621 7.4739 7.5086 7.8374 7.8652 7.9075 7.9298 9.2022 9.2116 10.8183 10.9226 11.1115 11.2109 11.3047 11.3228 11.6031 11.6360 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 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 6059 PWs) bands (ev): -15.3571 -15.3570 -15.3544 -15.3543 -14.3740 -14.3739 -14.3081 -14.3079 -14.3054 -14.3053 -6.7878 -6.7870 -6.1287 -6.1247 -5.7693 -5.7623 -5.7083 -5.6995 -0.3459 -0.3423 1.9937 2.0627 2.2411 2.2531 2.3151 2.3387 2.6167 2.6265 2.7047 2.7345 3.1410 3.1689 3.3673 3.4096 3.5191 3.5234 3.5700 3.5776 3.6240 3.6309 3.7144 3.7210 5.1085 5.1320 5.1715 5.2078 5.2465 5.3360 5.3579 5.3990 5.5825 5.6495 5.7390 5.7585 5.8003 5.8219 5.9788 6.0028 6.0846 6.1268 6.4320 6.4921 7.0035 7.0696 7.3398 7.3593 7.4964 7.5043 7.6117 7.6454 7.9213 7.9661 9.3583 9.3648 10.3840 10.4778 11.2088 11.2540 11.4733 11.5087 11.7806 11.7919 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 0.9783 0.7907 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 0.4000 0.2008 ( 6056 PWs) bands (ev): -15.3571 -15.3570 -15.3544 -15.3543 -14.3742 -14.3741 -14.3082 -14.3080 -14.3053 -14.3051 -6.7213 -6.7206 -6.0912 -6.0857 -5.8147 -5.8078 -5.7594 -5.7573 -0.4025 -0.3994 1.8563 1.9046 1.9572 1.9897 2.1188 2.1407 2.7005 2.7153 3.0074 3.0143 3.2604 3.3176 3.4044 3.4071 3.4981 3.5092 3.5876 3.5964 3.6656 3.6820 3.7467 3.7566 5.1067 5.1441 5.1865 5.2598 5.2795 5.3255 5.3480 5.3755 5.5609 5.6240 5.7506 5.8133 5.8261 5.9082 6.0126 6.0474 6.1816 6.2377 6.4511 6.5056 7.0870 7.1372 7.2585 7.3192 7.4657 7.5095 7.7907 7.8323 7.8553 7.8800 9.1077 9.1113 10.7333 10.8183 11.1563 11.2160 11.3887 11.4107 11.6671 11.6917 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 0.0001 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 0.4000 0.4017 ( 6046 PWs) bands (ev): -15.3572 -15.3571 -15.3545 -15.3544 -14.3744 -14.3744 -14.3082 -14.3080 -14.3051 -14.3049 -6.5796 -6.5790 -6.0283 -6.0228 -5.9238 -5.9219 -5.8480 -5.8403 -0.4793 -0.4775 1.5595 1.5834 1.7771 1.7930 1.9181 1.9293 2.9562 2.9823 3.1652 3.1760 3.3216 3.3261 3.4096 3.4349 3.5745 3.5885 3.6050 3.6294 3.6908 3.7125 3.7977 3.8199 5.0993 5.1146 5.2508 5.2823 5.3279 5.3433 5.3630 5.3851 5.5293 5.6274 5.7968 5.8394 5.9001 5.9183 6.0833 6.1391 6.3169 6.4159 6.4670 6.5576 7.0794 7.1205 7.3280 7.3884 7.4779 7.5220 7.8387 7.8863 7.9577 7.9750 8.9127 8.9188 10.7076 10.7510 11.2251 11.2565 11.5707 11.6295 11.9468 11.9901 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 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 6054 PWs) bands (ev): -15.3571 -15.3571 -15.3544 -15.3544 -14.3742 -14.3742 -14.3080 -14.3078 -14.3054 -14.3053 -6.6210 -6.6198 -6.0349 -6.0289 -5.9463 -5.9451 -5.8187 -5.8095 -0.3039 -0.3010 1.7744 1.8178 2.1876 2.1880 2.3007 2.3214 2.5198 2.5244 2.6863 2.6894 3.1895 3.1950 3.3908 3.4057 3.5462 3.5488 3.6184 3.6227 3.6530 3.6757 3.7478 3.7525 5.1313 5.1789 5.1895 5.2690 5.3438 5.3522 5.3881 5.4059 5.5176 5.5396 5.6939 5.7624 5.8042 5.8348 5.8757 5.8884 6.0333 6.1034 6.6486 6.6783 7.0277 7.0738 7.3193 7.3247 7.5981 7.6287 7.7206 7.7858 8.0000 8.0397 9.3460 9.3532 10.9544 11.0742 11.5985 11.6336 11.7981 11.8125 11.9735 11.9872 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 0.9919 0.9281 0.0148 0.0001 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 0.4000 0.2008 ( 6030 PWs) bands (ev): -15.3572 -15.3571 -15.3545 -15.3544 -14.3744 -14.3744 -14.3080 -14.3079 -14.3052 -14.3052 -6.5844 -6.5836 -6.0189 -6.0142 -5.9345 -5.9333 -5.8434 -5.8364 -0.4697 -0.4675 1.6816 1.7191 1.7615 1.7666 1.8215 1.8414 2.9490 2.9721 3.0885 3.0930 3.3828 3.3831 3.5050 3.5224 3.5362 3.5420 3.6084 3.6136 3.7154 3.7260 3.7563 3.7593 5.1261 5.1941 5.2102 5.2696 5.3433 5.3581 5.3861 5.4024 5.5254 5.5506 5.7131 5.7932 5.9109 5.9458 6.0319 6.0455 6.1445 6.2059 6.6731 6.7093 7.0313 7.0560 7.4613 7.4829 7.5957 7.6102 7.7954 7.8461 7.9741 7.9953 8.9184 8.9224 11.0000 11.0767 11.2217 11.2506 11.3064 11.3133 11.9524 11.9883 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 0.9932 0.9806 0.0001 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 0.4000 0.4017 ( 6038 PWs) bands (ev): -15.3573 -15.3572 -15.3545 -15.3544 -14.3747 -14.3747 -14.3080 -14.3079 -14.3051 -14.3050 -6.5181 -6.5179 -5.9827 -5.9810 -5.9150 -5.9148 -5.8981 -5.8980 -0.6939 -0.6938 1.3797 1.3815 1.4295 1.4299 1.5692 1.5752 3.3909 3.4051 3.4120 3.4352 3.5142 3.5305 3.5319 3.5468 3.5907 3.6036 3.6733 3.6886 3.7588 3.7659 3.8208 3.8299 5.1224 5.1828 5.2353 5.2715 5.3666 5.3871 5.3969 5.4030 5.5344 5.6027 5.7650 5.8511 6.0694 6.1404 6.2684 6.2733 6.3872 6.4491 6.6790 6.7225 7.0996 7.1175 7.4797 7.4919 7.6783 7.7065 7.8872 7.9123 8.0027 8.0166 8.4403 8.4420 10.4477 10.4758 10.6415 10.6455 11.0892 11.1120 12.0486 12.0824 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 0.2529 0.0407 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 7.6635 ev ! total energy = -553.44966282 Ry Harris-Foulkes estimate = -553.44966283 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -195.63179456 Ry hartree contribution = 157.40537476 Ry xc contribution = -188.54500856 Ry ewald contribution = -326.67794835 Ry smearing contrib. (-TS) = -0.00028611 Ry convergence has been achieved in 13 iterations Writing output data file FeCu2SnS4.save init_run : 5.92s CPU 3.12s WALL ( 1 calls) electrons : 149.34s CPU 80.74s WALL ( 1 calls) Called by init_run: wfcinit : 4.24s CPU 2.19s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 118.99s CPU 64.71s WALL ( 13 calls) sum_band : 22.86s CPU 12.15s WALL ( 13 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.23s CPU 0.12s WALL ( 14 calls) newd : 7.32s CPU 3.78s WALL ( 14 calls) mix_rho : 0.17s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.28s WALL ( 486 calls) cegterg : 112.39s CPU 61.31s WALL ( 234 calls) Called by sum_band: sum_band:bec : 6.99s CPU 3.56s WALL ( 234 calls) addusdens : 2.64s CPU 1.53s WALL ( 13 calls) Called by *egterg: h_psi : 68.47s CPU 36.50s WALL ( 897 calls) s_psi : 10.44s CPU 5.43s WALL ( 897 calls) g_psi : 0.12s CPU 0.06s WALL ( 645 calls) cdiaghg : 23.82s CPU 13.99s WALL ( 879 calls) cegterg:over : 4.99s CPU 2.73s WALL ( 645 calls) cegterg:upda : 3.42s CPU 1.84s WALL ( 645 calls) cegterg:last : 1.02s CPU 0.65s WALL ( 234 calls) cdiaghg:chol : 1.43s CPU 0.82s WALL ( 879 calls) cdiaghg:inve : 0.88s CPU 0.52s WALL ( 879 calls) cdiaghg:para : 1.65s CPU 0.98s WALL ( 1758 calls) Called by h_psi: h_psi:vloc : 49.79s CPU 26.76s WALL ( 897 calls) h_psi:vnl : 18.54s CPU 9.63s WALL ( 897 calls) add_vuspsi : 11.45s CPU 5.90s WALL ( 897 calls) General routines calbec : 9.77s CPU 5.12s WALL ( 1131 calls) fft : 0.56s CPU 0.29s WALL ( 418 calls) ffts : 0.09s CPU 0.05s WALL ( 108 calls) fftw : 55.35s CPU 29.81s WALL ( 240856 calls) interpolate : 0.18s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 25.64s CPU 13.43s WALL ( 241382 calls) PWSCF : 2m40.57s CPU 1m30.45s WALL This run was terminated on: 15:42:46 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=