Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:57:37 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 137 137 38 4275 4275 630 Max 138 138 39 4278 4278 633 Sum 4945 4945 1375 153955 153955 22691 bravais-lattice index = 14 lattice parameter (alat) = 12.6541 a.u. unit-cell volume = 1090.9822 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.654102 celldm(2)= 1.000000 celldm(3)= 0.571050 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.333174 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333174 0.942865 0.000000 ) a(3) = ( 0.000000 0.000000 0.571050 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353364 -0.000000 ) b(2) = ( 0.000000 1.060597 -0.000000 ) b(3) = ( 0.000000 0.000000 1.751161 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Fe 8.00 55.84500 Fe( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 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 ) ( 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 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2501658), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5003316), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7504974), wk = 0.0178571 k( 5) = ( 0.0000000 0.2651492 -0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2651492 0.2501658), wk = 0.0357143 k( 7) = ( 0.0000000 0.2651492 0.5003316), wk = 0.0357143 k( 8) = ( 0.0000000 0.2651492 0.7504974), wk = 0.0357143 k( 9) = ( 0.0000000 -0.5302985 0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 -0.5302985 0.2501658), wk = 0.0178571 k( 11) = ( 0.0000000 -0.5302985 0.5003316), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5302985 0.7504974), wk = 0.0178571 k( 13) = ( 0.2500000 0.0883409 -0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 0.0883409 0.2501658), wk = 0.0357143 k( 15) = ( 0.2500000 0.0883409 0.5003316), wk = 0.0357143 k( 16) = ( 0.2500000 0.0883409 0.7504974), wk = 0.0357143 k( 17) = ( 0.2500000 0.3534902 -0.0000000), wk = 0.0178571 k( 18) = ( 0.2500000 0.3534902 0.2501658), wk = 0.0357143 k( 19) = ( 0.2500000 0.3534902 0.5003316), wk = 0.0357143 k( 20) = ( 0.2500000 0.3534902 0.7504974), wk = 0.0357143 k( 21) = ( 0.2500000 -0.4419575 0.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 -0.4419575 0.2501658), wk = 0.0357143 k( 23) = ( 0.2500000 -0.4419575 0.5003316), wk = 0.0357143 k( 24) = ( 0.2500000 -0.4419575 0.7504974), wk = 0.0357143 k( 25) = ( 0.2500000 -0.1768083 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2500000 -0.1768083 0.2501658), wk = 0.0357143 k( 27) = ( 0.2500000 -0.1768083 0.5003316), wk = 0.0357143 k( 28) = ( 0.2500000 -0.1768083 0.7504974), wk = 0.0357143 k( 29) = ( -0.5000000 -0.1766819 0.0000000), wk = 0.0089286 k( 30) = ( -0.5000000 -0.1766819 0.2501658), wk = 0.0178571 k( 31) = ( -0.5000000 -0.1766819 0.5003316), wk = 0.0178571 k( 32) = ( -0.5000000 -0.1766819 0.7504974), wk = 0.0178571 k( 33) = ( -0.5000000 0.0884674 0.0000000), wk = 0.0178571 k( 34) = ( -0.5000000 0.0884674 0.2501658), wk = 0.0357143 k( 35) = ( -0.5000000 0.0884674 0.5003316), wk = 0.0357143 k( 36) = ( -0.5000000 0.0884674 0.7504974), wk = 0.0357143 k( 37) = ( -0.5000000 -0.7069804 0.0000000), wk = 0.0089286 k( 38) = ( -0.5000000 -0.7069804 0.2501658), wk = 0.0178571 k( 39) = ( -0.5000000 -0.7069804 0.5003316), wk = 0.0178571 k( 40) = ( -0.5000000 -0.7069804 0.7504974), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0357143 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0357143 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0357143 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0178571 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0178571 k( 13) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 0.0000000 0.1428571), wk = 0.0357143 k( 15) = ( 0.2500000 0.0000000 0.2857143), wk = 0.0357143 k( 16) = ( 0.2500000 0.0000000 0.4285714), wk = 0.0357143 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0178571 k( 18) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0357143 k( 19) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0357143 k( 20) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0357143 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0357143 k( 23) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0357143 k( 24) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0357143 k( 25) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0357143 k( 27) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0357143 k( 28) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0357143 k( 29) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0089286 k( 30) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0178571 k( 31) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0178571 k( 32) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0178571 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0178571 k( 34) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0357143 k( 35) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0357143 k( 36) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0357143 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 153955 G-vectors FFT dimensions: ( 81, 81, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 1086, 50) NL pseudopotentials 0.98 Mb ( 543, 118) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 4277) G-vector shells 0.02 Mb ( 2118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.31 Mb ( 1086, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.18 Mb ( 118, 2, 50) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 41.99015, renormalised to 42.00000 Starting wfc are 70 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 78.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 2.7 total cpu time spent up to now is 31.6 secs total energy = -210.68578464 Ry Harris-Foulkes estimate = -210.72320088 Ry estimated scf accuracy < 0.12526783 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 3.8 total cpu time spent up to now is 46.2 secs total energy = -210.62561361 Ry Harris-Foulkes estimate = -210.77694412 Ry estimated scf accuracy < 0.46206610 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 3.5 total cpu time spent up to now is 60.0 secs total energy = -210.69354129 Ry Harris-Foulkes estimate = -210.72614666 Ry estimated scf accuracy < 0.12882923 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 2.0 total cpu time spent up to now is 71.0 secs total energy = -210.71275990 Ry Harris-Foulkes estimate = -210.71604617 Ry estimated scf accuracy < 0.01356637 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 2.8 total cpu time spent up to now is 82.4 secs total energy = -210.71390751 Ry Harris-Foulkes estimate = -210.71408686 Ry estimated scf accuracy < 0.00090328 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 5.7 total cpu time spent up to now is 95.7 secs total energy = -210.71398502 Ry Harris-Foulkes estimate = -210.71401424 Ry estimated scf accuracy < 0.00012408 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.4 total cpu time spent up to now is 106.8 secs total energy = -210.71400754 Ry Harris-Foulkes estimate = -210.71400918 Ry estimated scf accuracy < 0.00000850 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 2.2 total cpu time spent up to now is 118.6 secs total energy = -210.71400820 Ry Harris-Foulkes estimate = -210.71400874 Ry estimated scf accuracy < 0.00000241 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 1.8 total cpu time spent up to now is 129.8 secs total energy = -210.71400831 Ry Harris-Foulkes estimate = -210.71400838 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 143.3 secs total energy = -210.71400836 Ry Harris-Foulkes estimate = -210.71400838 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 155.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19305 PWs) bands (ev): -41.9821 -41.9821 -41.9817 -41.9817 -11.3791 -11.3791 -10.8543 -10.8543 -10.7591 -10.7591 -10.6343 -10.6343 -1.0225 -1.0225 -0.7804 -0.7804 -0.6173 -0.6173 1.0302 1.0302 1.1007 1.1007 1.2478 1.2478 1.3223 1.3223 1.8810 1.8810 1.9304 1.9304 2.0710 2.0710 2.4851 2.4851 2.4949 2.4949 3.7650 3.7650 4.1376 4.1376 4.2065 4.2065 5.0387 5.0387 5.1886 5.1886 7.2018 7.2018 8.3359 8.3359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2502 ( 19297 PWs) bands (ev): -41.9820 -41.9820 -41.9816 -41.9816 -11.3123 -11.3123 -10.8266 -10.8266 -10.7211 -10.7211 -10.6319 -10.6319 -0.8965 -0.8965 -0.6792 -0.6792 -0.5021 -0.5021 0.7133 0.7133 0.9077 0.9077 1.1834 1.1834 1.2695 1.2695 1.4819 1.4819 1.6311 1.6311 1.8820 1.8820 2.1800 2.1800 2.4110 2.4110 3.9299 3.9299 4.1237 4.1237 4.1912 4.1912 4.9018 4.9018 5.1195 5.1195 7.7970 7.7970 8.6365 8.6365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5003 ( 19279 PWs) bands (ev): -41.9818 -41.9818 -41.9814 -41.9814 -11.1373 -11.1373 -10.7629 -10.7629 -10.6479 -10.6479 -10.6330 -10.6330 -0.5947 -0.5947 -0.4070 -0.4070 -0.2291 -0.2291 0.0930 0.0930 0.4850 0.4850 0.6325 0.6325 0.8044 0.8044 1.1318 1.1318 1.3323 1.3323 1.5568 1.5568 1.7568 1.7568 2.1866 2.1866 4.0571 4.0571 4.1049 4.1049 4.2135 4.2135 4.9177 4.9177 4.9442 4.9442 8.8861 8.8861 9.0203 9.0203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7505 ( 19250 PWs) bands (ev): -41.9816 -41.9816 -41.9813 -41.9813 -10.9272 -10.9272 -10.7268 -10.7268 -10.7103 -10.7103 -10.5594 -10.5594 -0.5970 -0.5970 -0.2156 -0.2156 -0.1058 -0.1058 0.0322 0.0322 0.1244 0.1244 0.3621 0.3621 0.5922 0.5922 0.8698 0.8698 1.1603 1.1603 1.2003 1.2003 1.3712 1.3712 2.0583 2.0583 4.0282 4.0282 4.1251 4.1251 4.2413 4.2413 4.8107 4.8107 5.0802 5.0802 9.1012 9.1012 9.5590 9.5590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2651-0.0000 ( 19268 PWs) bands (ev): -41.9820 -41.9820 -41.9817 -41.9817 -11.3199 -11.3199 -10.9014 -10.9014 -10.7674 -10.7674 -10.6546 -10.6546 -0.8525 -0.8525 -0.5276 -0.5276 -0.4672 -0.4672 0.8842 0.8842 1.0612 1.0612 1.1344 1.1344 1.3547 1.3547 1.5827 1.5827 1.7900 1.7900 1.9909 1.9909 2.1936 2.1936 2.4431 2.4431 3.7868 3.7868 4.1388 4.1388 4.2201 4.2201 5.0206 5.0206 5.1165 5.1165 7.8218 7.8218 8.5117 8.5117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2651 0.2502 ( 19283 PWs) bands (ev): -41.9819 -41.9819 -41.9816 -41.9816 -11.2560 -11.2560 -10.8681 -10.8681 -10.7348 -10.7348 -10.6471 -10.6471 -0.7436 -0.7436 -0.4449 -0.4449 -0.3769 -0.3769 0.6967 0.6967 0.8100 0.8100 1.0410 1.0410 1.1896 1.1896 1.3469 1.3469 1.5258 1.5258 1.8607 1.8607 2.0162 2.0162 2.2846 2.2846 3.9602 3.9602 4.1176 4.1176 4.2012 4.2012 4.8518 4.8518 5.0972 5.0972 8.3252 8.3252 9.0015 9.0015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2651 0.5003 ( 19263 PWs) bands (ev): -41.9817 -41.9817 -41.9815 -41.9815 -11.0903 -11.0903 -10.7921 -10.7921 -10.6645 -10.6645 -10.6422 -10.6422 -0.5505 -0.5505 -0.2677 -0.2677 -0.2196 -0.2196 0.1409 0.1409 0.3875 0.3875 0.5520 0.5520 0.8378 0.8378 1.1845 1.1845 1.2482 1.2482 1.6024 1.6024 1.7651 1.7651 2.0088 2.0088 4.0607 4.0607 4.1099 4.1099 4.2014 4.2014 4.8159 4.8159 5.0197 5.0197 9.0683 9.0683 9.2881 9.2881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2651 0.7505 ( 19240 PWs) bands (ev): -41.9816 -41.9816 -41.9813 -41.9813 -10.8987 -10.8987 -10.7304 -10.7304 -10.7068 -10.7068 -10.5905 -10.5905 -0.7033 -0.7033 -0.3408 -0.3408 -0.2247 -0.2247 -0.1334 -0.1334 0.2919 0.2919 0.5799 0.5799 0.7307 0.7307 1.0349 1.0349 1.1998 1.1998 1.3354 1.3354 1.4232 1.4232 1.8077 1.8077 4.0234 4.0234 4.1192 4.1192 4.2149 4.2149 4.8982 4.8982 5.0049 5.0049 9.0640 9.0640 9.6445 9.6445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.0000 ( 19272 PWs) bands (ev): -41.9819 -41.9819 -41.9818 -41.9818 -11.2289 -11.2289 -10.9986 -10.9986 -10.7430 -10.7430 -10.6892 -10.6892 -0.6794 -0.6794 -0.2857 -0.2857 0.0176 0.0176 0.6798 0.6798 0.7369 0.7369 0.9933 0.9933 1.0910 1.0910 1.4590 1.4590 1.7043 1.7043 1.9324 1.9324 2.0627 2.0627 2.3882 2.3882 3.8034 3.8034 4.1369 4.1369 4.2266 4.2266 5.0030 5.0030 5.0706 5.0706 8.6054 8.6054 8.6380 8.6380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.2502 ( 19276 PWs) bands (ev): -41.9818 -41.9818 -41.9818 -41.9818 -11.1692 -11.1692 -10.9568 -10.9568 -10.7210 -10.7210 -10.6729 -10.6729 -0.5821 -0.5821 -0.2121 -0.2121 0.0574 0.0574 0.4860 0.4860 0.5572 0.5572 0.7861 0.7861 1.1399 1.1399 1.2305 1.2305 1.5987 1.5987 1.6832 1.6832 1.9072 1.9072 2.2017 2.2017 3.9836 3.9836 4.1175 4.1175 4.2041 4.2041 4.8372 4.8372 5.0554 5.0554 9.0253 9.0253 9.2309 9.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.5003 ( 19256 PWs) bands (ev): -41.9816 -41.9816 -41.9816 -41.9816 -11.0182 -11.0182 -10.8554 -10.8554 -10.6753 -10.6753 -10.6483 -10.6483 -0.4906 -0.4906 -0.2011 -0.2011 -0.0118 -0.0118 0.0910 0.0910 0.1865 0.1865 0.4647 0.4647 1.1012 1.1012 1.1887 1.1887 1.2789 1.2789 1.4244 1.4244 1.6755 1.6755 1.9170 1.9170 4.0721 4.0721 4.1051 4.1051 4.1962 4.1962 4.7785 4.7785 5.0320 5.0320 9.1924 9.1924 9.8407 9.8407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.7505 ( 19256 PWs) bands (ev): -41.9814 -41.9814 -41.9814 -41.9814 -10.8586 -10.8586 -10.7595 -10.7595 -10.6618 -10.6618 -10.6493 -10.6493 -0.7867 -0.7867 -0.4648 -0.4648 -0.2877 -0.2877 -0.2334 -0.2334 0.4885 0.4885 0.7158 0.7158 0.9095 0.9095 1.1143 1.1143 1.2295 1.2295 1.4077 1.4077 1.4655 1.4655 1.6119 1.6119 4.0175 4.0175 4.1039 4.1039 4.1921 4.1921 4.9093 4.9093 5.0187 5.0187 8.8810 8.8810 9.3724 9.3724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0883-0.0000 ( 19268 PWs) bands (ev): -41.9820 -41.9820 -41.9817 -41.9817 -11.3199 -11.3199 -10.9014 -10.9014 -10.7674 -10.7674 -10.6546 -10.6546 -0.8525 -0.8525 -0.5276 -0.5276 -0.4672 -0.4672 0.8842 0.8842 1.0612 1.0612 1.1344 1.1344 1.3547 1.3547 1.5827 1.5827 1.7900 1.7900 1.9909 1.9909 2.1936 2.1936 2.4431 2.4431 3.7868 3.7868 4.1388 4.1388 4.2201 4.2201 5.0206 5.0206 5.1165 5.1165 7.8218 7.8218 8.5117 8.5117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0883 0.2502 ( 19283 PWs) bands (ev): -41.9819 -41.9819 -41.9816 -41.9816 -11.2560 -11.2560 -10.8681 -10.8681 -10.7348 -10.7348 -10.6471 -10.6471 -0.7436 -0.7436 -0.4449 -0.4449 -0.3769 -0.3769 0.6967 0.6967 0.8100 0.8100 1.0410 1.0410 1.1896 1.1896 1.3469 1.3469 1.5258 1.5258 1.8607 1.8607 2.0162 2.0162 2.2846 2.2846 3.9602 3.9602 4.1176 4.1176 4.2012 4.2012 4.8518 4.8518 5.0972 5.0972 8.3252 8.3252 9.0015 9.0015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0883 0.5003 ( 19263 PWs) bands (ev): -41.9817 -41.9817 -41.9815 -41.9815 -11.0903 -11.0903 -10.7921 -10.7921 -10.6645 -10.6645 -10.6422 -10.6422 -0.5505 -0.5505 -0.2677 -0.2677 -0.2196 -0.2196 0.1409 0.1409 0.3875 0.3875 0.5520 0.5520 0.8378 0.8378 1.1845 1.1845 1.2482 1.2482 1.6024 1.6024 1.7651 1.7651 2.0088 2.0088 4.0607 4.0607 4.1099 4.1099 4.2014 4.2014 4.8159 4.8159 5.0197 5.0197 9.0683 9.0683 9.2881 9.2881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0883 0.7505 ( 19240 PWs) bands (ev): -41.9816 -41.9816 -41.9813 -41.9813 -10.8987 -10.8987 -10.7304 -10.7304 -10.7068 -10.7068 -10.5905 -10.5905 -0.7033 -0.7033 -0.3408 -0.3408 -0.2247 -0.2247 -0.1334 -0.1334 0.2919 0.2919 0.5799 0.5799 0.7307 0.7307 1.0349 1.0349 1.1998 1.1998 1.3354 1.3354 1.4232 1.4232 1.8077 1.8077 4.0234 4.0234 4.1192 4.1192 4.2149 4.2149 4.8982 4.8982 5.0049 5.0049 9.0640 9.0640 9.6445 9.6445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3535-0.0000 ( 19286 PWs) bands (ev): -41.9819 -41.9819 -41.9818 -41.9818 -11.2410 -11.2410 -10.9322 -10.9322 -10.8446 -10.8446 -10.6419 -10.6419 -0.5666 -0.5666 -0.2891 -0.2891 -0.1769 -0.1769 0.4448 0.4448 0.8655 0.8655 1.0806 1.0806 1.3770 1.3770 1.5244 1.5244 1.7102 1.7102 1.8668 1.8668 1.9379 1.9379 2.3098 2.3098 3.8034 3.8034 4.1400 4.1400 4.2442 4.2442 4.9968 4.9968 5.0324 5.0324 8.5695 8.5695 8.9016 8.9016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3535 0.2502 ( 19260 PWs) bands (ev): -41.9818 -41.9818 -41.9818 -41.9818 -11.1803 -11.1803 -10.9002 -10.9002 -10.8087 -10.8087 -10.6308 -10.6308 -0.5051 -0.5051 -0.1903 -0.1903 -0.1224 -0.1224 0.3833 0.3833 0.6158 0.6158 1.0175 1.0175 1.1163 1.1163 1.2715 1.2715 1.3915 1.3915 1.7524 1.7524 1.9985 1.9985 2.1376 2.1376 3.9839 3.9839 4.0988 4.0988 4.2273 4.2273 4.7562 4.7562 5.1097 5.1097 8.9272 8.9272 9.4665 9.4665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3535 0.5003 ( 19262 PWs) bands (ev): -41.9816 -41.9816 -41.9816 -41.9816 -11.0253 -11.0253 -10.8258 -10.8258 -10.7256 -10.7256 -10.6205 -10.6205 -0.5116 -0.5116 -0.1962 -0.1962 -0.0987 -0.0987 0.1744 0.1744 0.2445 0.2445 0.6950 0.6950 0.8125 0.8125 1.0115 1.0115 1.2683 1.2683 1.4932 1.4932 1.7561 1.7561 1.9997 1.9997 4.0382 4.0382 4.1220 4.1220 4.2073 4.2073 4.6941 4.6941 5.1084 5.1084 9.0127 9.0127 9.7945 9.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3535 0.7505 ( 19264 PWs) bands (ev): -41.9814 -41.9814 -41.9814 -41.9814 -10.8594 -10.8594 -10.7588 -10.7588 -10.6564 -10.6564 -10.6547 -10.6547 -0.8037 -0.8037 -0.4937 -0.4937 -0.2941 -0.2941 -0.1929 -0.1929 0.6226 0.6226 0.7646 0.7646 0.8235 0.8235 1.1252 1.1252 1.1973 1.1973 1.2120 1.2120 1.4878 1.4878 1.7174 1.7174 4.0096 4.0096 4.1091 4.1091 4.1962 4.1962 4.8724 4.8724 5.0463 5.0463 8.8379 8.8380 9.5246 9.5246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4420 0.0000 ( 19264 PWs) bands (ev): -41.9820 -41.9820 -41.9817 -41.9817 -11.2016 -11.2016 -10.9450 -10.9450 -10.8318 -10.8318 -10.6910 -10.6910 -0.5766 -0.5766 -0.1125 -0.1125 0.0045 0.0045 0.5056 0.5056 0.6960 0.6960 1.1083 1.1083 1.2657 1.2657 1.4892 1.4892 1.6153 1.6153 1.7460 1.7460 1.9800 1.9800 2.2425 2.2425 3.7919 3.7919 4.1414 4.1414 4.2753 4.2753 4.8880 4.8880 5.0230 5.0230 8.8304 8.8304 9.0721 9.0721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4420 0.2502 ( 19248 PWs) bands (ev): -41.9819 -41.9819 -41.9816 -41.9816 -11.1459 -11.1459 -10.9064 -10.9064 -10.8059 -10.8059 -10.6690 -10.6690 -0.5203 -0.5203 -0.1252 -0.1252 -0.0114 -0.0114 0.4053 0.4053 0.5282 0.5282 1.0094 1.0094 1.1108 1.1108 1.3062 1.3062 1.5232 1.5232 1.6545 1.6545 1.8353 1.8353 2.1267 2.1267 3.9679 3.9679 4.1058 4.1058 4.2400 4.2400 4.8155 4.8155 5.0134 5.0134 9.1154 9.1154 9.3493 9.3493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4420 0.5003 ( 19244 PWs) bands (ev): -41.9817 -41.9817 -41.9815 -41.9815 -11.0082 -11.0082 -10.8140 -10.8140 -10.7512 -10.7512 -10.6250 -10.6250 -0.5996 -0.5996 -0.2934 -0.2934 -0.2114 -0.2114 -0.1089 -0.1089 0.4484 0.4484 0.8884 0.8884 1.0704 1.0704 1.1968 1.1968 1.2872 1.2872 1.4926 1.4926 1.6431 1.6431 2.0490 2.0490 4.0486 4.0486 4.1042 4.1042 4.1848 4.1848 4.8130 4.8130 5.0820 5.0820 8.8703 8.8703 9.1502 9.1502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4420 0.7505 ( 19259 PWs) bands (ev): -41.9816 -41.9816 -41.9813 -41.9813 -10.8739 -10.8739 -10.7305 -10.7305 -10.7189 -10.7189 -10.6015 -10.6015 -0.9391 -0.9391 -0.6208 -0.6208 -0.4579 -0.4579 -0.4179 -0.4179 0.7059 0.7059 0.9994 0.9994 1.0573 1.0573 1.2204 1.2204 1.2594 1.2594 1.3319 1.3319 1.5942 1.5942 1.8642 1.8642 4.0120 4.0120 4.0829 4.0829 4.1770 4.1770 4.9781 4.9781 5.1021 5.1021 8.3537 8.3537 8.9396 8.9400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.0000 ( 19281 PWs) bands (ev): -41.9820 -41.9820 -41.9817 -41.9817 -11.2965 -11.2965 -10.8538 -10.8538 -10.7993 -10.7993 -10.7035 -10.7035 -0.7978 -0.7978 -0.5222 -0.5222 -0.3379 -0.3379 0.9819 0.9819 1.0718 1.0718 1.1547 1.1547 1.3412 1.3412 1.5443 1.5443 1.6238 1.6238 1.9159 1.9159 2.1551 2.1551 2.3156 2.3156 3.7714 3.7714 4.1442 4.1442 4.2622 4.2622 4.9456 4.9456 5.0391 5.0391 8.0669 8.0669 8.6445 8.6445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.2502 ( 19293 PWs) bands (ev): -41.9820 -41.9820 -41.9816 -41.9816 -11.2356 -11.2356 -10.8257 -10.8257 -10.7675 -10.7675 -10.6844 -10.6844 -0.7127 -0.7127 -0.4638 -0.4638 -0.3174 -0.3174 0.7708 0.7708 0.8776 0.8776 0.9830 0.9830 1.2167 1.2167 1.2975 1.2975 1.5652 1.5652 1.7111 1.7111 2.0021 2.0021 2.2606 2.2606 3.9432 3.9432 4.1173 4.1173 4.2221 4.2221 4.9141 4.9141 4.9931 4.9931 8.3904 8.3904 8.8995 8.8995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.5003 ( 19251 PWs) bands (ev): -41.9818 -41.9818 -41.9814 -41.9814 -11.0797 -11.0797 -10.7612 -10.7612 -10.7179 -10.7179 -10.6315 -10.6315 -0.6544 -0.6544 -0.3855 -0.3855 -0.3392 -0.3392 0.0596 0.0596 0.5950 0.5950 0.7375 0.7375 0.8503 0.8503 1.2729 1.2729 1.3105 1.3105 1.5270 1.5270 1.8350 1.8350 2.1156 2.1156 4.0664 4.0664 4.0946 4.0946 4.1791 4.1791 4.9259 4.9259 5.0153 5.0153 8.6713 8.6713 8.9048 8.9048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.7505 ( 19249 PWs) bands (ev): -41.9816 -41.9816 -41.9813 -41.9813 -10.9070 -10.9070 -10.7363 -10.7363 -10.7080 -10.7080 -10.5708 -10.5708 -0.8664 -0.8664 -0.5055 -0.5055 -0.4300 -0.4300 -0.3969 -0.3969 0.6553 0.6553 0.7187 0.7187 0.9782 0.9782 1.1376 1.1376 1.1977 1.1977 1.3477 1.3477 1.5848 1.5848 2.0039 2.0039 4.0277 4.0277 4.1031 4.1031 4.1913 4.1913 4.9779 4.9779 5.0870 5.0870 8.5295 8.5295 8.7846 8.7846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1767 0.0000 ( 19272 PWs) bands (ev): -41.9819 -41.9819 -41.9818 -41.9818 -11.2289 -11.2289 -10.9986 -10.9986 -10.7430 -10.7430 -10.6892 -10.6892 -0.6794 -0.6794 -0.2857 -0.2857 0.0176 0.0176 0.6798 0.6798 0.7369 0.7369 0.9933 0.9933 1.0910 1.0910 1.4590 1.4590 1.7043 1.7043 1.9324 1.9324 2.0627 2.0627 2.3882 2.3882 3.8034 3.8034 4.1369 4.1369 4.2266 4.2266 5.0030 5.0030 5.0706 5.0706 8.6054 8.6054 8.6380 8.6380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1767 0.2502 ( 19276 PWs) bands (ev): -41.9818 -41.9818 -41.9818 -41.9818 -11.1692 -11.1692 -10.9568 -10.9568 -10.7210 -10.7210 -10.6729 -10.6729 -0.5821 -0.5821 -0.2121 -0.2121 0.0574 0.0574 0.4860 0.4860 0.5572 0.5572 0.7861 0.7861 1.1399 1.1399 1.2305 1.2305 1.5987 1.5987 1.6832 1.6832 1.9072 1.9072 2.2017 2.2017 3.9836 3.9836 4.1175 4.1175 4.2041 4.2041 4.8372 4.8372 5.0554 5.0554 9.0253 9.0253 9.2309 9.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1767 0.5003 ( 19256 PWs) bands (ev): -41.9816 -41.9816 -41.9816 -41.9816 -11.0182 -11.0182 -10.8554 -10.8554 -10.6753 -10.6753 -10.6483 -10.6483 -0.4906 -0.4906 -0.2011 -0.2011 -0.0118 -0.0118 0.0910 0.0910 0.1865 0.1865 0.4647 0.4647 1.1012 1.1012 1.1887 1.1887 1.2789 1.2789 1.4244 1.4244 1.6755 1.6755 1.9170 1.9170 4.0721 4.0721 4.1051 4.1051 4.1962 4.1962 4.7785 4.7785 5.0320 5.0320 9.1924 9.1924 9.8407 9.8407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1767 0.7505 ( 19256 PWs) bands (ev): -41.9814 -41.9814 -41.9814 -41.9814 -10.8586 -10.8586 -10.7595 -10.7595 -10.6618 -10.6618 -10.6493 -10.6493 -0.7867 -0.7867 -0.4648 -0.4648 -0.2877 -0.2877 -0.2334 -0.2334 0.4885 0.4885 0.7158 0.7158 0.9095 0.9095 1.1143 1.1143 1.2295 1.2295 1.4077 1.4077 1.4655 1.4655 1.6119 1.6119 4.0175 4.0175 4.1039 4.1039 4.1921 4.1921 4.9093 4.9093 5.0187 5.0187 8.8810 8.8810 9.3724 9.3724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0885 0.0000 ( 19264 PWs) bands (ev): -41.9820 -41.9820 -41.9817 -41.9817 -11.2016 -11.2016 -10.9450 -10.9450 -10.8318 -10.8318 -10.6910 -10.6910 -0.5766 -0.5766 -0.1125 -0.1125 0.0045 0.0045 0.5056 0.5056 0.6960 0.6960 1.1083 1.1083 1.2657 1.2657 1.4892 1.4892 1.6153 1.6153 1.7460 1.7460 1.9800 1.9800 2.2425 2.2425 3.7919 3.7919 4.1414 4.1414 4.2753 4.2753 4.8880 4.8880 5.0230 5.0230 8.8304 8.8304 9.0721 9.0721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0885 0.2502 ( 19248 PWs) bands (ev): -41.9819 -41.9819 -41.9816 -41.9816 -11.1459 -11.1459 -10.9064 -10.9064 -10.8059 -10.8059 -10.6690 -10.6690 -0.5203 -0.5203 -0.1252 -0.1252 -0.0114 -0.0114 0.4053 0.4053 0.5282 0.5282 1.0094 1.0094 1.1108 1.1108 1.3062 1.3062 1.5232 1.5232 1.6545 1.6545 1.8353 1.8353 2.1267 2.1267 3.9679 3.9679 4.1058 4.1058 4.2400 4.2400 4.8155 4.8155 5.0134 5.0134 9.1154 9.1154 9.3493 9.3493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0885 0.5003 ( 19244 PWs) bands (ev): -41.9817 -41.9817 -41.9815 -41.9815 -11.0082 -11.0082 -10.8140 -10.8140 -10.7512 -10.7512 -10.6250 -10.6250 -0.5996 -0.5996 -0.2934 -0.2934 -0.2114 -0.2114 -0.1089 -0.1089 0.4484 0.4484 0.8884 0.8884 1.0704 1.0704 1.1968 1.1968 1.2872 1.2872 1.4926 1.4926 1.6431 1.6431 2.0490 2.0490 4.0486 4.0486 4.1042 4.1042 4.1848 4.1848 4.8130 4.8130 5.0820 5.0820 8.8703 8.8703 9.1502 9.1502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0885 0.7505 ( 19259 PWs) bands (ev): -41.9816 -41.9816 -41.9813 -41.9813 -10.8739 -10.8739 -10.7305 -10.7305 -10.7189 -10.7189 -10.6015 -10.6015 -0.9391 -0.9391 -0.6208 -0.6208 -0.4579 -0.4579 -0.4179 -0.4179 0.7059 0.7059 0.9994 0.9994 1.0573 1.0573 1.2204 1.2204 1.2594 1.2594 1.3319 1.3319 1.5942 1.5942 1.8642 1.8642 4.0120 4.0120 4.0829 4.0829 4.1770 4.1770 4.9781 4.9781 5.1021 5.1021 8.3537 8.3537 8.9396 8.9398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7070 0.0000 ( 19210 PWs) bands (ev): -41.9820 -41.9820 -41.9817 -41.9817 -11.1592 -11.1592 -10.9264 -10.9264 -10.8532 -10.8532 -10.7402 -10.7402 -0.4951 -0.4951 0.0153 0.0153 0.2800 0.2800 0.4242 0.4242 0.5182 0.5182 1.1006 1.1006 1.1475 1.1475 1.5148 1.5148 1.5337 1.5337 1.7957 1.7957 1.8546 1.8546 2.1784 2.1784 3.7758 3.7758 4.1412 4.1412 4.3141 4.3141 4.7319 4.7319 5.0306 5.0306 8.8714 8.8714 9.5169 9.5169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7070 0.2502 ( 19248 PWs) bands (ev): -41.9820 -41.9820 -41.9816 -41.9816 -11.1087 -11.1087 -10.8925 -10.8925 -10.8248 -10.8248 -10.7084 -10.7084 -0.4745 -0.4745 -0.0848 -0.0848 0.1232 0.1232 0.2198 0.2198 0.5897 0.5897 0.9988 0.9988 1.0886 1.0886 1.3112 1.3112 1.5747 1.5747 1.7487 1.7487 1.8580 1.8580 1.8856 1.8856 3.9453 3.9453 4.1041 4.1041 4.2689 4.2689 4.8408 4.8408 4.9188 4.9188 9.1764 9.1764 9.5291 9.5291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7070 0.5003 ( 19240 PWs) bands (ev): -41.9818 -41.9818 -41.9814 -41.9814 -10.9885 -10.9885 -10.8141 -10.8141 -10.7595 -10.7595 -10.6375 -10.6375 -0.6455 -0.6455 -0.3590 -0.3590 -0.3299 -0.3299 -0.3043 -0.3043 0.7839 0.7839 0.9715 0.9715 1.1232 1.1232 1.1830 1.1830 1.3239 1.3239 1.5759 1.5759 1.7948 1.7948 1.9746 1.9746 4.0387 4.0387 4.0985 4.0985 4.1741 4.1741 4.9283 4.9283 5.0400 5.0400 8.6656 8.6656 8.8759 8.8759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7070 0.7505 ( 19264 PWs) bands (ev): -41.9816 -41.9816 -41.9813 -41.9813 -10.8832 -10.8832 -10.7488 -10.7488 -10.7056 -10.7056 -10.5827 -10.5827 -1.0521 -1.0521 -0.7402 -0.7402 -0.5997 -0.5997 -0.5640 -0.5640 0.9383 0.9383 1.0396 1.0396 1.1935 1.1935 1.2408 1.2408 1.3450 1.3450 1.4002 1.4002 1.8268 1.8268 2.0222 2.0222 4.0122 4.0122 4.0526 4.0526 4.1650 4.1650 5.0850 5.0850 5.1679 5.1679 7.9650 7.9650 8.3207 8.3207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4969 ev ! total energy = -210.71400837 Ry Harris-Foulkes estimate = -210.71400837 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -48.93994521 Ry hartree contribution = 43.49254990 Ry xc contribution = -72.83856974 Ry ewald contribution = -132.42804331 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Li2FeBr4.save init_run : 5.50s CPU 5.75s WALL ( 1 calls) electrons : 143.56s CPU 147.79s WALL ( 1 calls) Called by init_run: wfcinit : 5.06s CPU 5.15s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 120.93s CPU 123.75s WALL ( 12 calls) sum_band : 21.66s CPU 22.18s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 0.81s CPU 1.31s WALL ( 12 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.73s WALL ( 1000 calls) cegterg : 115.12s CPU 115.72s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.80s WALL ( 480 calls) addusdens : 0.72s CPU 1.13s WALL ( 12 calls) Called by *egterg: h_psi : 93.47s CPU 93.76s WALL ( 1920 calls) s_psi : 2.74s CPU 2.74s WALL ( 1920 calls) g_psi : 0.24s CPU 0.23s WALL ( 1400 calls) cdiaghg : 8.82s CPU 8.84s WALL ( 1840 calls) cegterg:over : 3.62s CPU 3.80s WALL ( 1400 calls) cegterg:upda : 3.95s CPU 4.01s WALL ( 1400 calls) cegterg:last : 1.21s CPU 1.31s WALL ( 480 calls) cdiaghg:chol : 0.57s CPU 0.54s WALL ( 1840 calls) cdiaghg:inve : 0.32s CPU 0.31s WALL ( 1840 calls) cdiaghg:para : 0.50s CPU 0.49s WALL ( 3680 calls) Called by h_psi: h_psi:vloc : 86.78s CPU 87.10s WALL ( 1920 calls) h_psi:vnl : 6.19s CPU 6.24s WALL ( 1920 calls) add_vuspsi : 2.84s CPU 2.87s WALL ( 1920 calls) General routines calbec : 4.52s CPU 4.55s WALL ( 2400 calls) fft : 0.21s CPU 0.18s WALL ( 230 calls) fftw : 99.16s CPU 99.56s WALL ( 286432 calls) Parallel routines fft_scatter : 26.16s CPU 26.22s WALL ( 286662 calls) PWSCF : 2m35.80s CPU 2m44.61s WALL This run was terminated on: 16: 0:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=