-------------------------------------------------------------------------- WARNING: There is at least non-excluded one OpenFabrics device found, but there are no active ports detected (or Open MPI was unable to use them). This is most certainly not what you wanted. Check your cables, subnet manager configuration, etc. The openib BTL will be ignored for this job. Local host: chiral-206 -------------------------------------------------------------------------- Program HP v.6.4 starts on 16Sep2019 at 8:48:35 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 24 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 =--------------------------------------------------------------------------= Calculation of Hubbard parameters from DFPT; please cite this program as I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018) =--------------------------------------------------------------------------= Reading data from directory: ./tmp/ceo2.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file U.pbe-spfn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6D 5F renormalized file U.pbe-spfn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6D 5F renormalized file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 605 363 96 30391 14127 1920 Max 607 364 97 30392 14130 1923 Sum 14545 8717 2313 729387 339095 46093 Generating pointlists ... new r_m : 0.1646 (alat units) 2.2444 (a.u.) for type 1 new r_m : 0.1631 (alat units) 2.2238 (a.u.) for type 2 new r_m : 0.1318 (alat units) 1.7966 (a.u.) for type 3 negative rho (up, down): 1.591E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.5846 ------- bravais-lattice index = 0 lattice parameter (alat) = 13.6338 (a.u.) unit-cell volume = 1366.0216 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 kinetic-energy cut-off = 150.00 (Ry) charge density cut-off = 1000.00 (Ry) conv. thresh. for NSCF = 1.0E-08 conv. thresh. for chi = 1.0E-02 Input Hubbard parameters (in eV): U ( 1) = 3.40760E+00 U ( 2) = 2.29980E+00 celldm(1) = 13.63378 celldm(2) = 0.00000 celldm(3) = 0.00000 celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.9914 0.0000 0.0000 ) a(2) = ( 0.0000 0.9914 0.0000 ) a(3) = ( 0.0000 0.0000 0.5484 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0087 0.0000 0.0000 ) b(2) = ( 0.0000 1.0087 0.0000 ) b(3) = ( 0.0000 0.0000 1.8235 ) Atoms inside the unit cell (Cartesian axes): site n. atom mass positions (alat units) 1 U1 238.0290 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 U1 238.0290 tau( 2) = ( 0.49570 0.49570 0.00000 ) 3 U2 238.0290 tau( 3) = ( 0.31439 0.18131 0.27420 ) 4 U2 238.0290 tau( 4) = ( 0.18131 0.67701 0.27420 ) 5 U2 238.0290 tau( 5) = ( 0.81010 0.31439 0.27420 ) 6 U2 238.0290 tau( 6) = ( 0.67701 0.81010 0.27420 ) 7 Si 28.0855 tau( 7) = ( 0.38276 0.87846 0.00000 ) 8 Si 28.0855 tau( 8) = ( 0.60865 0.11294 0.00000 ) 9 Si 28.0855 tau( 9) = ( 0.11294 0.38276 0.00000 ) 10 Si 28.0855 tau( 10) = ( 0.87846 0.60865 0.00000 ) Atom which will be perturbed: 3 U2 238.0290 tau( 3) = ( 0.31439 0.18131 0.27420 ) Reading data from directory: ./tmp/ceo2.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file U.pbe-spfn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6D 5F renormalized file U.pbe-spfn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6D 5F renormalized file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 605 363 96 30391 14127 1920 Max 607 364 97 30392 14130 1923 Sum 14545 8717 2313 729387 339095 46093 Generating pointlists ... negative rho (up, down): 1.591E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.5846 ------- ===================================================================== PERTURBED ATOM # 3 site n. atom mass positions (alat units) 3 U2 238.0290 tau( 3) = ( 0.31439 0.18131 0.27420 ) ===================================================================== The perturbed atom has a type which is not unique! Changing the type of the perturbed atom and recomputing the symmetries... The number of symmetries is reduced : nsym = 4 nsym_PWscf = 16 Changing the type of the perturbed atom back to its original type... The grid of q-points ( 3, 3, 3) ( 8 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 0.037037037 2 0.000000000 0.000000000 0.607818242 0.074074074 3 0.000000000 0.336222547 0.000000000 0.148148148 4 0.000000000 0.336222547 0.607818242 0.296296296 5 0.336222547 0.336222547 0.000000000 0.074074074 6 0.336222547 0.336222547 0.607818242 0.148148148 7 0.336222547 -0.336222547 0.000000000 0.074074074 8 0.336222547 -0.336222547 0.607818242 0.148148148 =-------------------------------------------------------------= Calculation for q # 3 = ( 0.0000000 0.3362225 0.0000000 ) =-------------------------------------------------------------= Performing NSCF calculation at all points k and k+q... 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: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 605 363 97 30391 14127 1964 Max 607 364 99 30392 14130 1966 Sum 14545 8717 2353 729387 339095 47159 bravais-lattice index = 0 lattice parameter (alat) = 13.6338 a.u. unit-cell volume = 1366.0216 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 150.0000 Ry charge density cutoff = 1000.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 13.633779 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.991407 0.000000 0.000000 ) a(2) = ( 0.000000 0.991407 0.000000 ) a(3) = ( 0.000000 0.000000 0.548410 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.008668 0.000000 0.000000 ) b(2) = ( 0.000000 1.008668 0.000000 ) b(3) = ( 0.000000 0.000000 1.823455 ) PseudoPot. # 1 for U read from file: ./U.pbe-spfn-kjpaw_psl.1.0.0.UPF MD5 check sum: ed324eeee062c0c49f1708232df1568e Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.2 Shape of augmentation charge: PSQ Using radial grid of 1291 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for U read from file: ./U.pbe-spfn-kjpaw_psl.1.0.0.UPF MD5 check sum: ed324eeee062c0c49f1708232df1568e Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.2 Shape of augmentation charge: PSQ Using radial grid of 1291 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: ./Si.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 012207e51723b6e1ebbd8b613d2d774f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.2 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential U1 14.00 238.02900 U ( 1.00) U2 14.00 238.02900 U ( 1.00) Si 4.00 28.08550 Si( 1.00) Starting magnetic structure atomic species magnetization U1 1.000 U2 1.000 Si 0.200 Simplified LDA+U calculation (l_max = 3) with parameters (eV): atomic species L U alpha J0 beta U1 3 3.4076 0.0000 0.0000 0.0000 U2 3 2.2998 0.0000 0.0000 0.0000 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 U1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 U1 tau( 2) = ( 0.4957034 0.4957034 0.0000000 ) 3 U2 tau( 3) = ( 0.3143938 0.1813097 0.2742048 ) 4 U2 tau( 4) = ( 0.1813097 0.6770131 0.2742048 ) 5 U2 tau( 5) = ( 0.8100972 0.3143938 0.2742048 ) 6 U2 tau( 6) = ( 0.6770131 0.8100972 0.2742048 ) 7 Si tau( 7) = ( 0.3827603 0.8784638 0.0000000 ) 8 Si tau( 8) = ( 0.6086465 0.1129430 0.0000000 ) 9 Si tau( 9) = ( 0.1129430 0.3827603 0.0000000 ) 10 Si tau( 10) = ( 0.8784638 0.6086465 0.0000000 ) number of k points= 36 mv smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.3362225 0.0000000), wk = 0.0000000 k( 3) = ( 0.0000000 0.0000000 0.6078182), wk = 0.0740741 k( 4) = ( 0.0000000 0.3362225 0.6078182), wk = 0.0000000 k( 5) = ( 0.0000000 0.3362225 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.6724451 0.0000000), wk = 0.0000000 k( 7) = ( 0.0000000 0.3362225 0.6078182), wk = 0.0740741 k( 8) = ( 0.0000000 0.6724451 0.6078182), wk = 0.0000000 k( 9) = ( 0.3362225 0.3362225 0.0000000), wk = 0.0370370 k( 10) = ( 0.3362225 0.6724451 0.0000000), wk = 0.0000000 k( 11) = ( 0.3362225 0.3362225 0.6078182), wk = 0.0740741 k( 12) = ( 0.3362225 0.6724451 0.6078182), wk = 0.0000000 k( 13) = ( -0.3362225 0.0000000 0.0000000), wk = 0.0370370 k( 14) = ( -0.3362225 0.3362225 0.0000000), wk = 0.0000000 k( 15) = ( 0.3362225 0.0000000 0.0000000), wk = 0.0370370 k( 16) = ( 0.3362225 0.3362225 0.0000000), wk = 0.0000000 k( 17) = ( 0.0000000 -0.3362225 0.0000000), wk = 0.0370370 k( 18) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 19) = ( -0.3362225 0.0000000 -0.6078182), wk = 0.0740741 k( 20) = ( -0.3362225 0.3362225 -0.6078182), wk = 0.0000000 k( 21) = ( 0.3362225 0.0000000 -0.6078182), wk = 0.0740741 k( 22) = ( 0.3362225 0.3362225 -0.6078182), wk = 0.0000000 k( 23) = ( 0.0000000 -0.3362225 0.6078182), wk = 0.0740741 k( 24) = ( 0.0000000 0.0000000 0.6078182), wk = 0.0000000 k( 25) = ( -0.3362225 -0.3362225 0.0000000), wk = 0.0370370 k( 26) = ( -0.3362225 0.0000000 0.0000000), wk = 0.0000000 k( 27) = ( 0.3362225 -0.3362225 0.0000000), wk = 0.0370370 k( 28) = ( 0.3362225 0.0000000 0.0000000), wk = 0.0000000 k( 29) = ( -0.3362225 0.3362225 0.0000000), wk = 0.0370370 k( 30) = ( -0.3362225 0.6724451 0.0000000), wk = 0.0000000 k( 31) = ( -0.3362225 -0.3362225 -0.6078182), wk = 0.0740741 k( 32) = ( -0.3362225 0.0000000 -0.6078182), wk = 0.0000000 k( 33) = ( 0.3362225 -0.3362225 0.6078182), wk = 0.0740741 k( 34) = ( 0.3362225 0.0000000 0.6078182), wk = 0.0000000 k( 35) = ( -0.3362225 0.3362225 0.6078182), wk = 0.0740741 k( 36) = ( -0.3362225 0.6724451 0.6078182), wk = 0.0000000 Dense grid: 729387 G-vectors FFT dimensions: ( 144, 144, 75) Smooth grid: 339095 G-vectors FFT dimensions: ( 108, 108, 60) Estimated max dynamical RAM per process > 325.11 MB Estimated total dynamical RAM > 7.62 GB Generating pointlists ... The potential is recalculated from file : ./tmp/HP/ceo2.save/charge-density negative rho (up, down): 1.591E-02 0.000E+00 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 3.40760000 alpha( 1) = 0.00000000 U( 2) = 2.29980000 alpha( 2) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 2.36176 0.21121 2.57297 spin 1 eigenvalues: 0.074 0.074 0.087 0.307 0.439 0.439 0.940 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.181 0.551 0.000 0.000 0.227 0.041 0.000 0.551 0.181 0.000 0.000 0.041 0.227 0.000 0.000 0.000 0.910 0.000 0.000 0.000 0.090 0.000 0.000 0.090 0.000 0.000 0.000 0.910 0.010 0.258 0.000 0.000 0.662 0.070 0.000 0.258 0.010 0.000 0.000 0.070 0.662 0.000 occupations: 0.307 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.172 0.000 0.000 0.000 -0.122 0.106 0.000 0.000 0.172 -0.000 -0.000 0.106 0.122 -0.000 0.000 -0.000 0.164 0.244 -0.000 -0.000 -0.000 0.000 -0.000 0.244 0.864 -0.000 -0.000 0.000 -0.122 0.106 -0.000 -0.000 0.341 0.000 0.000 0.106 0.122 -0.000 -0.000 0.000 0.341 spin 2 eigenvalues: 0.008 0.020 0.031 0.031 0.037 0.037 0.047 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.113 0.478 0.122 0.288 0.000 0.000 0.000 0.478 0.113 0.288 0.122 0.000 0.140 0.000 0.000 0.000 0.000 0.000 0.860 0.860 0.000 0.000 0.000 0.000 0.000 0.140 0.000 0.000 0.344 0.065 0.392 0.199 0.000 0.000 0.000 0.065 0.344 0.199 0.392 0.000 occupations: 0.020 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.034 -0.000 0.000 0.000 0.000 0.003 0.000 -0.000 0.034 0.000 -0.000 0.003 -0.000 0.000 0.000 0.000 0.041 -0.014 -0.000 0.000 -0.000 0.000 -0.000 -0.014 0.013 -0.000 -0.000 0.000 0.000 0.003 -0.000 -0.000 0.035 0.000 -0.000 0.003 -0.000 0.000 -0.000 0.000 0.035 atomic mag. moment = 2.150559 atom 2 Tr[ns(na)] (up, down, total) = 2.36176 0.21121 2.57297 spin 1 eigenvalues: 0.074 0.074 0.087 0.307 0.439 0.439 0.940 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.154 0.578 0.000 0.000 0.125 0.143 0.000 0.578 0.154 0.000 0.000 0.143 0.125 0.000 0.000 0.000 0.910 0.000 0.000 0.000 0.090 0.000 0.000 0.090 0.000 0.000 0.000 0.910 0.231 0.036 0.000 0.000 0.725 0.007 0.000 0.036 0.231 0.000 0.000 0.007 0.725 0.000 occupations: 0.307 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.172 -0.000 0.000 0.000 -0.122 -0.106 0.000 -0.000 0.172 0.000 -0.000 -0.106 0.122 0.000 0.000 0.000 0.164 -0.244 -0.000 0.000 -0.000 0.000 -0.000 -0.244 0.864 -0.000 -0.000 0.000 -0.122 -0.106 -0.000 -0.000 0.341 0.000 0.000 -0.106 0.122 0.000 -0.000 0.000 0.341 spin 2 eigenvalues: 0.008 0.020 0.031 0.031 0.037 0.037 0.047 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.153 0.438 0.009 0.400 0.000 0.000 0.000 0.438 0.153 0.400 0.009 0.000 0.140 0.000 0.000 0.000 0.000 0.000 0.860 0.860 0.000 0.000 0.000 0.000 0.000 0.140 0.000 0.000 0.318 0.091 0.568 0.022 0.000 0.000 0.000 0.091 0.318 0.022 0.568 0.000 occupations: 0.020 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.034 -0.000 0.000 0.000 0.000 -0.003 0.000 -0.000 0.034 -0.000 -0.000 -0.003 -0.000 0.000 0.000 -0.000 0.041 0.014 -0.000 0.000 -0.000 0.000 -0.000 0.014 0.013 -0.000 -0.000 0.000 0.000 -0.003 -0.000 -0.000 0.035 0.000 0.000 -0.003 -0.000 0.000 -0.000 0.000 0.035 atomic mag. moment = 2.150559 atom 3 Tr[ns(na)] (up, down, total) = 2.30646 0.26412 2.57058 spin 1 eigenvalues: 0.067 0.088 0.102 0.107 0.122 0.898 0.922 eigenvectors: 0.000 0.000 0.994 0.000 0.000 0.006 0.000 0.000 0.222 0.000 0.000 0.500 0.000 0.278 0.000 0.222 0.000 0.000 0.500 0.000 0.278 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 0.994 0.000 0.500 0.278 0.000 0.000 0.000 0.000 0.222 0.500 0.278 0.000 0.000 0.000 0.000 0.222 occupations: 0.106 -0.000 0.000 0.000 -0.060 0.000 0.000 -0.000 0.337 -0.215 0.000 0.000 -0.208 -0.207 0.000 -0.215 0.337 -0.000 -0.000 0.207 0.208 0.000 0.000 -0.000 0.107 -0.000 -0.000 -0.000 -0.060 0.000 -0.000 -0.000 0.894 -0.000 -0.000 0.000 -0.208 0.207 -0.000 -0.000 0.263 0.195 0.000 -0.207 0.208 -0.000 -0.000 0.195 0.263 spin 2 eigenvalues: 0.022 0.022 0.027 0.039 0.043 0.051 0.060 eigenvectors: 0.000 0.358 0.000 0.000 0.000 0.642 0.000 0.017 0.000 0.262 0.483 0.238 0.000 0.000 0.017 0.000 0.262 0.483 0.238 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.642 0.000 0.000 0.000 0.358 0.000 0.483 0.000 0.238 0.017 0.262 0.000 0.000 0.483 0.000 0.238 0.017 0.262 0.000 0.000 occupations: 0.041 -0.000 0.000 0.000 0.014 0.000 -0.000 -0.000 0.036 -0.002 0.000 0.000 0.006 -0.002 0.000 -0.002 0.036 -0.000 -0.000 0.002 -0.006 0.000 0.000 -0.000 0.060 -0.000 -0.000 0.000 0.014 0.000 -0.000 -0.000 0.033 -0.000 -0.000 0.000 0.006 0.002 -0.000 -0.000 0.029 -0.006 -0.000 -0.002 -0.006 0.000 -0.000 -0.006 0.029 atomic mag. moment = 2.042340 atom 4 Tr[ns(na)] (up, down, total) = 2.30646 0.26412 2.57058 spin 1 eigenvalues: 0.067 0.088 0.102 0.107 0.122 0.898 0.922 eigenvectors: 0.000 0.000 0.994 0.000 0.000 0.006 0.000 0.000 0.222 0.000 0.000 0.500 0.000 0.278 0.000 0.222 0.000 0.000 0.500 0.000 0.278 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 0.994 0.000 0.500 0.278 0.000 0.000 0.000 0.000 0.222 0.500 0.278 0.000 0.000 0.000 0.000 0.222 occupations: 0.106 -0.000 -0.000 0.000 0.060 0.000 -0.000 -0.000 0.337 0.215 0.000 0.000 -0.208 0.207 -0.000 0.215 0.337 0.000 -0.000 -0.207 0.208 0.000 0.000 0.000 0.107 -0.000 -0.000 0.000 0.060 0.000 -0.000 -0.000 0.894 -0.000 -0.000 0.000 -0.208 -0.207 -0.000 -0.000 0.263 -0.195 -0.000 0.207 0.208 0.000 -0.000 -0.195 0.263 spin 2 eigenvalues: 0.022 0.022 0.027 0.039 0.043 0.051 0.060 eigenvectors: 0.000 0.358 0.000 0.000 0.000 0.642 0.000 0.017 0.000 0.262 0.483 0.238 0.000 0.000 0.017 0.000 0.262 0.483 0.238 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.642 0.000 0.000 0.000 0.358 0.000 0.483 0.000 0.238 0.017 0.262 0.000 0.000 0.483 0.000 0.238 0.017 0.262 0.000 0.000 occupations: 0.041 -0.000 0.000 0.000 -0.014 0.000 0.000 -0.000 0.036 0.002 -0.000 0.000 0.006 0.002 0.000 0.002 0.036 -0.000 -0.000 -0.002 -0.006 0.000 -0.000 -0.000 0.060 -0.000 -0.000 0.000 -0.014 0.000 -0.000 -0.000 0.033 -0.000 -0.000 0.000 0.006 -0.002 -0.000 -0.000 0.029 0.006 0.000 0.002 -0.006 0.000 -0.000 0.006 0.029 atomic mag. moment = 2.042340 atom 5 Tr[ns(na)] (up, down, total) = 2.30646 0.26412 2.57058 spin 1 eigenvalues: 0.067 0.088 0.102 0.107 0.122 0.898 0.922 eigenvectors: 0.000 0.000 0.994 0.000 0.000 0.006 0.000 0.000 0.222 0.000 0.000 0.500 0.000 0.278 0.000 0.222 0.000 0.000 0.500 0.000 0.278 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 0.994 0.000 0.500 0.278 0.000 0.000 0.000 0.000 0.222 0.500 0.278 0.000 0.000 0.000 0.000 0.222 occupations: 0.106 -0.000 -0.000 0.000 0.060 0.000 -0.000 -0.000 0.337 0.215 0.000 0.000 -0.208 0.207 -0.000 0.215 0.337 0.000 -0.000 -0.207 0.208 0.000 0.000 0.000 0.107 -0.000 -0.000 0.000 0.060 0.000 -0.000 -0.000 0.894 -0.000 -0.000 0.000 -0.208 -0.207 -0.000 -0.000 0.263 -0.195 -0.000 0.207 0.208 0.000 -0.000 -0.195 0.263 spin 2 eigenvalues: 0.022 0.022 0.027 0.039 0.043 0.051 0.060 eigenvectors: 0.000 0.358 0.000 0.000 0.000 0.642 0.000 0.017 0.000 0.262 0.483 0.238 0.000 0.000 0.017 0.000 0.262 0.483 0.238 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.642 0.000 0.000 0.000 0.358 0.000 0.483 0.000 0.238 0.017 0.262 0.000 0.000 0.483 0.000 0.238 0.017 0.262 0.000 0.000 occupations: 0.041 -0.000 0.000 0.000 -0.014 0.000 0.000 -0.000 0.036 0.002 -0.000 0.000 0.006 0.002 0.000 0.002 0.036 -0.000 -0.000 -0.002 -0.006 0.000 -0.000 -0.000 0.060 -0.000 -0.000 0.000 -0.014 0.000 -0.000 -0.000 0.033 -0.000 -0.000 0.000 0.006 -0.002 -0.000 -0.000 0.029 0.006 0.000 0.002 -0.006 0.000 -0.000 0.006 0.029 atomic mag. moment = 2.042340 atom 6 Tr[ns(na)] (up, down, total) = 2.30646 0.26412 2.57058 spin 1 eigenvalues: 0.067 0.088 0.102 0.107 0.122 0.898 0.922 eigenvectors: 0.000 0.000 0.994 0.000 0.000 0.006 0.000 0.000 0.222 0.000 0.000 0.500 0.000 0.278 0.000 0.222 0.000 0.000 0.500 0.000 0.278 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 0.994 0.000 0.500 0.278 0.000 0.000 0.000 0.000 0.222 0.500 0.278 0.000 0.000 0.000 0.000 0.222 occupations: 0.106 -0.000 0.000 0.000 -0.060 0.000 0.000 -0.000 0.337 -0.215 0.000 0.000 -0.208 -0.207 0.000 -0.215 0.337 -0.000 -0.000 0.207 0.208 0.000 0.000 -0.000 0.107 -0.000 -0.000 -0.000 -0.060 0.000 -0.000 -0.000 0.894 -0.000 -0.000 0.000 -0.208 0.207 -0.000 -0.000 0.263 0.195 0.000 -0.207 0.208 -0.000 -0.000 0.195 0.263 spin 2 eigenvalues: 0.022 0.022 0.027 0.039 0.043 0.051 0.060 eigenvectors: 0.000 0.358 0.000 0.000 0.000 0.642 0.000 0.017 0.000 0.262 0.483 0.238 0.000 0.000 0.017 0.000 0.262 0.483 0.238 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.642 0.000 0.000 0.000 0.358 0.000 0.483 0.000 0.238 0.017 0.262 0.000 0.000 0.483 0.000 0.238 0.017 0.262 0.000 0.000 occupations: 0.041 -0.000 0.000 0.000 0.014 0.000 -0.000 -0.000 0.036 -0.002 0.000 0.000 0.006 -0.002 0.000 -0.002 0.036 -0.000 -0.000 0.002 -0.006 0.000 0.000 -0.000 0.060 -0.000 -0.000 0.000 0.014 0.000 -0.000 -0.000 0.033 -0.000 -0.000 0.000 0.006 0.002 -0.000 -0.000 0.029 -0.006 -0.000 -0.002 -0.006 0.000 -0.000 -0.006 0.029 atomic mag. moment = 2.042340 N of occupied +U levels = 15.428259 --- exit write_ns --- Atomic wfc used for LDA+U Projector are orthogonalized Starting wfcs are 118 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 51.6 total cpu time spent up to now is -1.0 secs End of band structure calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 42453 PWs) bands (ev): -26.6471 -26.5208 -26.3768 -26.3768 -26.3620 -26.2912 -2.8234 -2.8234 -2.3399 -2.2763 -1.9365 -1.9365 -1.9030 -1.6027 -1.5092 -1.4204 -1.4204 -1.3762 -1.2126 -1.2126 -1.2041 -0.7932 -0.5282 -0.5282 7.4838 9.3359 11.5659 11.5659 12.9522 13.7569 14.3472 14.3849 14.3974 14.7346 14.7346 15.3580 15.3580 15.4102 15.4589 15.5904 15.6085 15.6970 15.7266 16.0786 16.0786 16.2220 16.3849 16.3849 16.6468 16.7439 16.7439 16.8872 17.2476 17.2476 17.4228 17.4728 17.5546 17.7852 17.7852 18.0292 k = 0.0000 0.3362 0.0000 ( 42371 PWs) bands (ev): -26.6223 -26.5624 -26.3735 -26.3673 -26.3437 -26.3054 -2.7279 -2.7019 -2.3987 -2.2656 -2.1732 -2.0260 -1.8969 -1.6020 -1.5547 -1.4095 -1.3882 -1.3705 -1.1374 -1.0665 -0.9339 -0.8851 -0.7270 -0.6401 7.9923 8.9650 11.3005 11.4759 12.9911 13.2030 14.2430 14.6025 14.7232 14.7259 15.1481 15.1878 15.4080 15.4087 15.4145 15.4793 15.6978 15.8170 15.8520 16.2409 16.2515 16.2723 16.2755 16.3591 16.7133 16.9370 16.9579 17.1505 17.2144 17.2173 17.3608 17.3742 17.4792 17.7239 17.7752 17.8722 k = 0.0000 0.0000 0.6078 ( 42377 PWs) bands (ev): -26.5619 -26.5110 -26.3667 -26.3667 -26.3621 -26.3560 -2.9241 -2.6574 -2.6574 -2.3505 -2.3060 -2.3060 -2.2130 -1.7563 -1.7492 -1.4208 -1.4208 -1.2425 -1.1692 -1.0211 -1.0211 -0.7816 -0.7816 -0.6327 8.4121 8.9541 11.8387 11.8387 13.1015 13.9249 14.0354 14.3154 14.3167 14.3167 14.7809 15.5965 15.6671 15.8365 15.8803 15.9304 15.9304 16.1720 16.2329 16.2329 16.4529 16.5549 16.5549 16.5677 16.6359 16.8367 16.8367 16.9553 17.2185 17.2185 17.2193 17.5716 17.6239 17.6927 17.6927 17.8871 k = 0.0000 0.3362 0.6078 ( 42342 PWs) bands (ev): -26.5497 -26.5243 -26.3692 -26.3687 -26.3576 -26.3550 -2.8900 -2.7239 -2.5663 -2.5122 -2.3732 -2.0766 -2.0534 -1.8345 -1.6884 -1.6391 -1.3196 -1.2929 -1.2218 -1.0860 -0.9653 -0.8319 -0.7794 -0.5847 8.6685 8.9850 11.2217 11.3354 13.7214 13.8867 14.0332 14.2382 14.6156 14.7840 15.3194 15.3223 15.6061 15.6393 15.8284 16.0119 16.0427 16.0708 16.2219 16.2465 16.3559 16.3951 16.4777 16.5284 16.5973 16.6651 16.6918 17.1778 17.2445 17.3071 17.4155 17.6127 17.6707 17.7949 17.8377 17.9299 k = 0.0000 0.3362 0.0000 ( 42371 PWs) bands (ev): -26.6223 -26.5624 -26.3735 -26.3673 -26.3437 -26.3054 -2.7279 -2.7019 -2.3987 -2.2656 -2.1732 -2.0260 -1.8969 -1.6020 -1.5547 -1.4095 -1.3882 -1.3705 -1.1374 -1.0665 -0.9339 -0.8851 -0.7270 -0.6401 7.9923 8.9650 11.3005 11.4759 12.9911 13.2030 14.2430 14.6025 14.7232 14.7259 15.1481 15.1878 15.4080 15.4087 15.4145 15.4793 15.6978 15.8170 15.8520 16.2409 16.2515 16.2723 16.2755 16.3591 16.7133 16.9370 16.9579 17.1505 17.2144 17.2173 17.3608 17.3742 17.4792 17.7239 17.7752 17.8722 k = 0.0000 0.6724 0.0000 ( 42371 PWs) bands (ev): -26.6223 -26.5624 -26.3735 -26.3673 -26.3437 -26.3054 -2.7279 -2.7019 -2.3987 -2.2656 -2.1732 -2.0260 -1.8969 -1.6020 -1.5547 -1.4095 -1.3882 -1.3705 -1.1374 -1.0665 -0.9339 -0.8851 -0.7270 -0.6401 7.9923 8.9650 11.3005 11.4759 12.9911 13.2030 14.2430 14.6025 14.7232 14.7259 15.1481 15.1878 15.4080 15.4087 15.4145 15.4793 15.6978 15.8170 15.8520 16.2409 16.2515 16.2723 16.2755 16.3591 16.7133 16.9370 16.9579 17.1505 17.2144 17.2173 17.3608 17.3742 17.4792 17.7239 17.7752 17.8722 k = 0.0000 0.3362 0.6078 ( 42342 PWs) bands (ev): -26.5497 -26.5243 -26.3692 -26.3687 -26.3576 -26.3550 -2.8900 -2.7239 -2.5663 -2.5122 -2.3732 -2.0766 -2.0534 -1.8345 -1.6884 -1.6391 -1.3196 -1.2929 -1.2218 -1.0860 -0.9653 -0.8319 -0.7794 -0.5847 8.6685 8.9850 11.2217 11.3354 13.7214 13.8867 14.0332 14.2382 14.6156 14.7840 15.3194 15.3223 15.6061 15.6393 15.8284 16.0119 16.0427 16.0708 16.2219 16.2465 16.3559 16.3951 16.4777 16.5284 16.5973 16.6651 16.6918 17.1778 17.2445 17.3071 17.4155 17.6127 17.6707 17.7949 17.8377 17.9299 k = 0.0000 0.6724 0.6078 ( 42342 PWs) bands (ev): -26.5497 -26.5243 -26.3692 -26.3687 -26.3576 -26.3550 -2.8900 -2.7239 -2.5663 -2.5122 -2.3732 -2.0766 -2.0534 -1.8345 -1.6884 -1.6391 -1.3196 -1.2929 -1.2218 -1.0860 -0.9653 -0.8319 -0.7794 -0.5847 8.6685 8.9850 11.2217 11.3354 13.7214 13.8867 14.0332 14.2382 14.6156 14.7840 15.3194 15.3223 15.6061 15.6393 15.8284 16.0119 16.0427 16.0708 16.2219 16.2465 16.3559 16.3951 16.4777 16.5284 16.5973 16.6651 16.6918 17.1778 17.2445 17.3071 17.4155 17.6127 17.6707 17.7949 17.8377 17.9299 k = 0.3362 0.3362 0.0000 ( 42387 PWs) bands (ev): -26.6062 -26.5755 -26.3890 -26.3789 -26.3204 -26.3047 -2.7000 -2.5493 -2.5241 -2.2525 -2.1022 -1.9573 -1.7734 -1.7643 -1.5466 -1.4678 -1.4457 -1.4273 -1.3037 -1.0352 -1.0234 -0.9129 -0.6499 -0.5099 8.3961 8.9690 10.8065 11.0691 12.8956 13.2819 14.2468 14.5853 14.8513 15.0738 15.2123 15.2288 15.4310 15.5042 15.7631 15.8342 15.8757 15.9545 15.9993 16.1309 16.2107 16.2740 16.3293 16.4934 16.5100 16.8991 16.9243 16.9315 17.0657 17.1069 17.1988 17.2223 17.3405 17.5615 17.6368 17.8691 k = 0.3362 0.6724 0.0000 ( 42387 PWs) bands (ev): -26.6062 -26.5755 -26.3890 -26.3789 -26.3204 -26.3047 -2.7000 -2.5493 -2.5241 -2.2525 -2.1022 -1.9573 -1.7734 -1.7643 -1.5466 -1.4678 -1.4457 -1.4273 -1.3037 -1.0352 -1.0234 -0.9129 -0.6499 -0.5099 8.3961 8.9690 10.8065 11.0691 12.8956 13.2819 14.2468 14.5853 14.8513 15.0738 15.2123 15.2288 15.4310 15.5042 15.7631 15.8342 15.8757 15.9545 15.9993 16.1309 16.2107 16.2740 16.3293 16.4934 16.5100 16.8991 16.9243 16.9315 17.0657 17.1069 17.1988 17.2223 17.3405 17.5615 17.6368 17.8691 k = 0.3362 0.3362 0.6078 ( 42381 PWs) bands (ev): -26.5422 -26.5292 -26.3792 -26.3755 -26.3506 -26.3480 -2.7680 -2.7608 -2.7089 -2.4187 -2.2935 -2.1786 -1.9852 -1.8207 -1.7376 -1.6554 -1.3550 -1.3546 -1.0771 -1.0687 -1.0448 -0.8128 -0.7249 -0.7034 8.8730 9.0571 11.0111 11.0262 13.3602 13.7028 14.0210 14.6189 14.8764 15.0577 15.2325 15.4909 15.5812 15.6700 15.9115 16.0311 16.1267 16.1528 16.2521 16.3487 16.3903 16.4646 16.4749 16.5168 16.5777 16.6201 16.7696 17.0231 17.0907 17.3516 17.4357 17.5766 17.6944 17.7303 17.7425 17.9358 k = 0.3362 0.6724 0.6078 ( 42381 PWs) bands (ev): -26.5422 -26.5292 -26.3792 -26.3755 -26.3506 -26.3480 -2.7680 -2.7608 -2.7089 -2.4187 -2.2935 -2.1786 -1.9852 -1.8207 -1.7376 -1.6554 -1.3550 -1.3546 -1.0771 -1.0687 -1.0448 -0.8128 -0.7249 -0.7034 8.8730 9.0571 11.0111 11.0262 13.3602 13.7028 14.0210 14.6189 14.8764 15.0577 15.2325 15.4909 15.5812 15.6700 15.9115 16.0311 16.1267 16.1528 16.2521 16.3487 16.3903 16.4646 16.4749 16.5168 16.5777 16.6201 16.7696 17.0231 17.0907 17.3516 17.4357 17.5766 17.6944 17.7303 17.7425 17.9358 k =-0.3362 0.0000 0.0000 ( 42371 PWs) bands (ev): -26.6223 -26.5624 -26.3735 -26.3673 -26.3437 -26.3054 -2.7279 -2.7019 -2.3987 -2.2656 -2.1732 -2.0260 -1.8969 -1.6020 -1.5547 -1.4095 -1.3882 -1.3705 -1.1374 -1.0665 -0.9339 -0.8851 -0.7270 -0.6401 7.9923 8.9650 11.3005 11.4759 12.9911 13.2030 14.2430 14.6025 14.7232 14.7259 15.1481 15.1878 15.4080 15.4087 15.4145 15.4793 15.6978 15.8170 15.8520 16.2409 16.2515 16.2723 16.2755 16.3591 16.7133 16.9370 16.9579 17.1505 17.2144 17.2173 17.3608 17.3742 17.4792 17.7239 17.7752 17.8722 k =-0.3362 0.3362 0.0000 ( 42387 PWs) bands (ev): -26.6062 -26.5755 -26.3890 -26.3789 -26.3204 -26.3047 -2.7000 -2.5493 -2.5241 -2.2525 -2.1022 -1.9573 -1.7734 -1.7643 -1.5466 -1.4678 -1.4457 -1.4273 -1.3037 -1.0352 -1.0234 -0.9129 -0.6499 -0.5099 8.3961 8.9690 10.8065 11.0691 12.8956 13.2819 14.2468 14.5853 14.8513 15.0738 15.2123 15.2288 15.4310 15.5042 15.7631 15.8342 15.8757 15.9545 15.9993 16.1309 16.2107 16.2740 16.3293 16.4934 16.5100 16.8991 16.9243 16.9315 17.0657 17.1069 17.1988 17.2223 17.3405 17.5615 17.6368 17.8691 k = 0.3362 0.0000 0.0000 ( 42371 PWs) bands (ev): -26.6223 -26.5624 -26.3735 -26.3673 -26.3437 -26.3054 -2.7279 -2.7019 -2.3987 -2.2656 -2.1732 -2.0260 -1.8969 -1.6020 -1.5547 -1.4095 -1.3882 -1.3705 -1.1374 -1.0665 -0.9339 -0.8851 -0.7270 -0.6401 7.9923 8.9650 11.3005 11.4759 12.9911 13.2030 14.2430 14.6025 14.7232 14.7259 15.1481 15.1878 15.4080 15.4087 15.4145 15.4793 15.6978 15.8170 15.8520 16.2409 16.2515 16.2723 16.2755 16.3591 16.7133 16.9370 16.9579 17.1505 17.2144 17.2173 17.3608 17.3742 17.4792 17.7239 17.7752 17.8722 k = 0.3362 0.3362 0.0000 ( 42387 PWs) bands (ev): -26.6062 -26.5755 -26.3890 -26.3789 -26.3204 -26.3047 -2.7000 -2.5493 -2.5241 -2.2525 -2.1022 -1.9573 -1.7734 -1.7643 -1.5466 -1.4678 -1.4457 -1.4273 -1.3037 -1.0352 -1.0234 -0.9129 -0.6499 -0.5099 8.3961 8.9690 10.8065 11.0691 12.8956 13.2819 14.2468 14.5853 14.8513 15.0738 15.2123 15.2288 15.4310 15.5042 15.7631 15.8342 15.8757 15.9545 15.9993 16.1309 16.2107 16.2740 16.3293 16.4934 16.5100 16.8991 16.9243 16.9315 17.0657 17.1069 17.1988 17.2223 17.3405 17.5615 17.6368 17.8691 k = 0.0000-0.3362 0.0000 ( 42371 PWs) bands (ev): -26.6223 -26.5624 -26.3735 -26.3673 -26.3437 -26.3054 -2.7279 -2.7019 -2.3987 -2.2656 -2.1732 -2.0260 -1.8969 -1.6020 -1.5547 -1.4095 -1.3882 -1.3705 -1.1374 -1.0665 -0.9339 -0.8851 -0.7270 -0.6401 7.9923 8.9650 11.3005 11.4759 12.9911 13.2030 14.2430 14.6025 14.7232 14.7259 15.1481 15.1878 15.4080 15.4087 15.4145 15.4793 15.6978 15.8170 15.8520 16.2409 16.2515 16.2723 16.2755 16.3591 16.7133 16.9370 16.9579 17.1505 17.2144 17.2173 17.3608 17.3742 17.4792 17.7239 17.7752 17.8722 k = 0.0000 0.0000 0.0000 ( 42453 PWs) bands (ev): -26.6471 -26.5208 -26.3768 -26.3768 -26.3620 -26.2912 -2.8234 -2.8234 -2.3399 -2.2763 -1.9365 -1.9365 -1.9030 -1.6027 -1.5092 -1.4204 -1.4204 -1.3762 -1.2126 -1.2126 -1.2041 -0.7932 -0.5282 -0.5282 7.4838 9.3359 11.5659 11.5659 12.9522 13.7569 14.3472 14.3849 14.3974 14.7346 14.7346 15.3580 15.3580 15.4102 15.4589 15.5904 15.6085 15.6970 15.7266 16.0786 16.0786 16.2220 16.3849 16.3849 16.6468 16.7439 16.7439 16.8872 17.2476 17.2476 17.4228 17.4728 17.5546 17.7852 17.7852 18.0292 k =-0.3362 0.0000-0.6078 ( 42342 PWs) bands (ev): -26.5497 -26.5243 -26.3692 -26.3687 -26.3576 -26.3550 -2.8900 -2.7239 -2.5663 -2.5122 -2.3732 -2.0766 -2.0534 -1.8345 -1.6884 -1.6391 -1.3196 -1.2929 -1.2218 -1.0860 -0.9653 -0.8319 -0.7794 -0.5847 8.6685 8.9850 11.2217 11.3354 13.7214 13.8867 14.0332 14.2382 14.6156 14.7840 15.3194 15.3223 15.6061 15.6393 15.8284 16.0119 16.0427 16.0708 16.2219 16.2465 16.3559 16.3951 16.4777 16.5284 16.5973 16.6651 16.6918 17.1778 17.2445 17.3071 17.4155 17.6127 17.6707 17.7949 17.8377 17.9299 k =-0.3362 0.3362-0.6078 ( 42381 PWs) bands (ev): -26.5422 -26.5292 -26.3792 -26.3755 -26.3506 -26.3480 -2.7680 -2.7608 -2.7089 -2.4187 -2.2935 -2.1786 -1.9852 -1.8207 -1.7376 -1.6554 -1.3550 -1.3546 -1.0771 -1.0687 -1.0448 -0.8128 -0.7249 -0.7034 8.8730 9.0571 11.0111 11.0262 13.3602 13.7028 14.0210 14.6189 14.8764 15.0577 15.2325 15.4909 15.5812 15.6700 15.9115 16.0311 16.1267 16.1528 16.2521 16.3487 16.3903 16.4646 16.4749 16.5168 16.5777 16.6201 16.7696 17.0231 17.0907 17.3516 17.4357 17.5766 17.6944 17.7303 17.7425 17.9358 k = 0.3362 0.0000-0.6078 ( 42342 PWs) bands (ev): -26.5497 -26.5243 -26.3692 -26.3687 -26.3576 -26.3550 -2.8900 -2.7239 -2.5663 -2.5122 -2.3732 -2.0766 -2.0534 -1.8345 -1.6884 -1.6391 -1.3196 -1.2929 -1.2218 -1.0860 -0.9653 -0.8319 -0.7794 -0.5847 8.6685 8.9850 11.2217 11.3354 13.7214 13.8867 14.0332 14.2382 14.6156 14.7840 15.3194 15.3223 15.6061 15.6393 15.8284 16.0119 16.0427 16.0708 16.2219 16.2465 16.3559 16.3951 16.4777 16.5284 16.5973 16.6651 16.6918 17.1778 17.2445 17.3071 17.4155 17.6127 17.6707 17.7949 17.8377 17.9299 k = 0.3362 0.3362-0.6078 ( 42381 PWs) bands (ev): -26.5422 -26.5292 -26.3792 -26.3755 -26.3506 -26.3480 -2.7680 -2.7608 -2.7089 -2.4187 -2.2935 -2.1786 -1.9852 -1.8207 -1.7376 -1.6554 -1.3550 -1.3546 -1.0771 -1.0687 -1.0448 -0.8128 -0.7249 -0.7034 8.8730 9.0571 11.0111 11.0262 13.3602 13.7028 14.0210 14.6189 14.8764 15.0577 15.2325 15.4909 15.5812 15.6700 15.9115 16.0311 16.1267 16.1528 16.2521 16.3487 16.3903 16.4646 16.4749 16.5168 16.5777 16.6201 16.7696 17.0231 17.0907 17.3516 17.4357 17.5766 17.6944 17.7303 17.7425 17.9358 k = 0.0000-0.3362 0.6078 ( 42342 PWs) bands (ev): -26.5497 -26.5243 -26.3692 -26.3687 -26.3576 -26.3550 -2.8900 -2.7239 -2.5663 -2.5122 -2.3732 -2.0766 -2.0534 -1.8345 -1.6884 -1.6391 -1.3196 -1.2929 -1.2218 -1.0860 -0.9653 -0.8319 -0.7794 -0.5847 8.6685 8.9850 11.2217 11.3354 13.7214 13.8867 14.0332 14.2382 14.6156 14.7840 15.3194 15.3223 15.6061 15.6393 15.8284 16.0119 16.0427 16.0708 16.2219 16.2465 16.3559 16.3951 16.4777 16.5284 16.5973 16.6651 16.6918 17.1778 17.2445 17.3071 17.4155 17.6127 17.6707 17.7949 17.8377 17.9299 k = 0.0000 0.0000 0.6078 ( 42377 PWs) bands (ev): -26.5619 -26.5110 -26.3667 -26.3667 -26.3621 -26.3560 -2.9241 -2.6574 -2.6574 -2.3505 -2.3060 -2.3060 -2.2130 -1.7563 -1.7492 -1.4208 -1.4208 -1.2425 -1.1692 -1.0211 -1.0211 -0.7816 -0.7816 -0.6327 8.4121 8.9541 11.8387 11.8387 13.1015 13.9249 14.0354 14.3154 14.3167 14.3167 14.7809 15.5965 15.6671 15.8365 15.8803 15.9304 15.9304 16.1720 16.2329 16.2329 16.4529 16.5549 16.5549 16.5677 16.6359 16.8367 16.8367 16.9553 17.2185 17.2185 17.2193 17.5716 17.6239 17.6927 17.6927 17.8871 k =-0.3362-0.3362 0.0000 ( 42387 PWs) bands (ev): -26.6062 -26.5755 -26.3890 -26.3789 -26.3204 -26.3047 -2.7000 -2.5493 -2.5241 -2.2525 -2.1022 -1.9573 -1.7734 -1.7643 -1.5466 -1.4678 -1.4457 -1.4273 -1.3037 -1.0352 -1.0234 -0.9129 -0.6499 -0.5099 8.3961 8.9690 10.8065 11.0691 12.8956 13.2819 14.2468 14.5853 14.8513 15.0738 15.2123 15.2288 15.4310 15.5042 15.7631 15.8342 15.8757 15.9545 15.9993 16.1309 16.2107 16.2740 16.3293 16.4934 16.5100 16.8991 16.9243 16.9315 17.0657 17.1069 17.1988 17.2223 17.3405 17.5615 17.6368 17.8691 k =-0.3362 0.0000 0.0000 ( 42371 PWs) bands (ev): -26.6223 -26.5624 -26.3735 -26.3673 -26.3437 -26.3054 -2.7279 -2.7019 -2.3987 -2.2656 -2.1732 -2.0260 -1.8969 -1.6020 -1.5547 -1.4095 -1.3882 -1.3705 -1.1374 -1.0665 -0.9339 -0.8851 -0.7270 -0.6401 7.9923 8.9650 11.3005 11.4759 12.9911 13.2030 14.2430 14.6025 14.7232 14.7259 15.1481 15.1878 15.4080 15.4087 15.4145 15.4793 15.6978 15.8170 15.8520 16.2409 16.2515 16.2723 16.2755 16.3591 16.7133 16.9370 16.9579 17.1505 17.2144 17.2173 17.3608 17.3742 17.4792 17.7239 17.7752 17.8722 k = 0.3362-0.3362 0.0000 ( 42387 PWs) bands (ev): -26.6062 -26.5755 -26.3890 -26.3789 -26.3204 -26.3047 -2.7000 -2.5493 -2.5241 -2.2525 -2.1022 -1.9573 -1.7734 -1.7643 -1.5466 -1.4678 -1.4457 -1.4273 -1.3037 -1.0352 -1.0234 -0.9129 -0.6499 -0.5099 8.3961 8.9690 10.8065 11.0691 12.8956 13.2819 14.2468 14.5853 14.8513 15.0738 15.2123 15.2288 15.4310 15.5042 15.7631 15.8342 15.8757 15.9545 15.9993 16.1309 16.2107 16.2740 16.3293 16.4934 16.5100 16.8991 16.9243 16.9315 17.0657 17.1069 17.1988 17.2223 17.3405 17.5615 17.6368 17.8691 k = 0.3362 0.0000 0.0000 ( 42371 PWs) bands (ev): -26.6223 -26.5624 -26.3735 -26.3673 -26.3437 -26.3054 -2.7279 -2.7019 -2.3987 -2.2656 -2.1732 -2.0260 -1.8969 -1.6020 -1.5547 -1.4095 -1.3882 -1.3705 -1.1374 -1.0665 -0.9339 -0.8851 -0.7270 -0.6401 7.9923 8.9650 11.3005 11.4759 12.9911 13.2030 14.2430 14.6025 14.7232 14.7259 15.1481 15.1878 15.4080 15.4087 15.4145 15.4793 15.6978 15.8170 15.8520 16.2409 16.2515 16.2723 16.2755 16.3591 16.7133 16.9370 16.9579 17.1505 17.2144 17.2173 17.3608 17.3742 17.4792 17.7239 17.7752 17.8722 k =-0.3362 0.3362 0.0000 ( 42387 PWs) bands (ev): -26.6062 -26.5755 -26.3890 -26.3789 -26.3204 -26.3047 -2.7000 -2.5493 -2.5241 -2.2525 -2.1022 -1.9573 -1.7734 -1.7643 -1.5466 -1.4678 -1.4457 -1.4273 -1.3037 -1.0352 -1.0234 -0.9129 -0.6499 -0.5099 8.3961 8.9690 10.8065 11.0691 12.8956 13.2819 14.2468 14.5853 14.8513 15.0738 15.2123 15.2288 15.4310 15.5042 15.7631 15.8342 15.8757 15.9545 15.9993 16.1309 16.2107 16.2740 16.3293 16.4934 16.5100 16.8991 16.9243 16.9315 17.0657 17.1069 17.1988 17.2223 17.3405 17.5615 17.6368 17.8691 k =-0.3362 0.6724 0.0000 ( 42387 PWs) bands (ev): -26.6062 -26.5755 -26.3890 -26.3789 -26.3204 -26.3047 -2.7000 -2.5493 -2.5241 -2.2525 -2.1022 -1.9573 -1.7734 -1.7643 -1.5466 -1.4678 -1.4457 -1.4273 -1.3037 -1.0352 -1.0234 -0.9129 -0.6499 -0.5099 8.3961 8.9690 10.8065 11.0691 12.8956 13.2819 14.2468 14.5853 14.8513 15.0738 15.2123 15.2288 15.4310 15.5042 15.7631 15.8342 15.8757 15.9545 15.9993 16.1309 16.2107 16.2740 16.3293 16.4934 16.5100 16.8991 16.9243 16.9315 17.0657 17.1069 17.1988 17.2223 17.3405 17.5615 17.6368 17.8691 k =-0.3362-0.3362-0.6078 ( 42381 PWs) bands (ev): -26.5422 -26.5292 -26.3792 -26.3755 -26.3506 -26.3480 -2.7680 -2.7608 -2.7089 -2.4187 -2.2935 -2.1786 -1.9852 -1.8207 -1.7376 -1.6554 -1.3550 -1.3546 -1.0771 -1.0687 -1.0448 -0.8128 -0.7249 -0.7034 8.8730 9.0571 11.0111 11.0262 13.3602 13.7028 14.0210 14.6189 14.8764 15.0577 15.2325 15.4909 15.5812 15.6700 15.9115 16.0311 16.1267 16.1528 16.2521 16.3487 16.3903 16.4646 16.4749 16.5168 16.5777 16.6201 16.7696 17.0231 17.0907 17.3516 17.4357 17.5766 17.6944 17.7303 17.7425 17.9358 k =-0.3362 0.0000-0.6078 ( 42342 PWs) bands (ev): -26.5497 -26.5243 -26.3692 -26.3687 -26.3576 -26.3550 -2.8900 -2.7239 -2.5663 -2.5122 -2.3732 -2.0766 -2.0534 -1.8345 -1.6884 -1.6391 -1.3196 -1.2929 -1.2218 -1.0860 -0.9653 -0.8319 -0.7794 -0.5847 8.6685 8.9850 11.2217 11.3354 13.7214 13.8867 14.0332 14.2382 14.6156 14.7840 15.3194 15.3223 15.6061 15.6393 15.8284 16.0119 16.0427 16.0708 16.2219 16.2465 16.3559 16.3951 16.4777 16.5284 16.5973 16.6651 16.6918 17.1778 17.2445 17.3071 17.4155 17.6127 17.6707 17.7949 17.8377 17.9299 k = 0.3362-0.3362 0.6078 ( 42381 PWs) bands (ev): -26.5422 -26.5292 -26.3792 -26.3755 -26.3506 -26.3480 -2.7680 -2.7608 -2.7089 -2.4187 -2.2935 -2.1786 -1.9852 -1.8207 -1.7376 -1.6554 -1.3550 -1.3546 -1.0771 -1.0687 -1.0448 -0.8128 -0.7249 -0.7034 8.8730 9.0571 11.0111 11.0262 13.3602 13.7028 14.0210 14.6189 14.8764 15.0577 15.2325 15.4909 15.5812 15.6700 15.9115 16.0311 16.1267 16.1528 16.2521 16.3487 16.3903 16.4646 16.4749 16.5168 16.5777 16.6201 16.7696 17.0231 17.0907 17.3516 17.4357 17.5766 17.6944 17.7303 17.7425 17.9358 k = 0.3362 0.0000 0.6078 ( 42342 PWs) bands (ev): -26.5497 -26.5243 -26.3692 -26.3687 -26.3576 -26.3550 -2.8900 -2.7239 -2.5663 -2.5122 -2.3732 -2.0766 -2.0534 -1.8345 -1.6884 -1.6391 -1.3196 -1.2929 -1.2218 -1.0860 -0.9653 -0.8319 -0.7794 -0.5847 8.6685 8.9850 11.2217 11.3354 13.7214 13.8867 14.0332 14.2382 14.6156 14.7840 15.3194 15.3223 15.6061 15.6393 15.8284 16.0119 16.0427 16.0708 16.2219 16.2465 16.3559 16.3951 16.4777 16.5284 16.5973 16.6651 16.6918 17.1778 17.2445 17.3071 17.4155 17.6127 17.6707 17.7949 17.8377 17.9299 k =-0.3362 0.3362 0.6078 ( 42381 PWs) bands (ev): -26.5422 -26.5292 -26.3792 -26.3755 -26.3506 -26.3480 -2.7680 -2.7608 -2.7089 -2.4187 -2.2935 -2.1786 -1.9852 -1.8207 -1.7376 -1.6554 -1.3550 -1.3546 -1.0771 -1.0687 -1.0448 -0.8128 -0.7249 -0.7034 8.8730 9.0571 11.0111 11.0262 13.3602 13.7028 14.0210 14.6189 14.8764 15.0577 15.2325 15.4909 15.5812 15.6700 15.9115 16.0311 16.1267 16.1528 16.2521 16.3487 16.3903 16.4646 16.4749 16.5168 16.5777 16.6201 16.7696 17.0231 17.0907 17.3516 17.4357 17.5766 17.6944 17.7303 17.7425 17.9358 k =-0.3362 0.6724 0.6078 ( 42381 PWs) bands (ev): -26.5422 -26.5292 -26.3792 -26.3755 -26.3506 -26.3480 -2.7680 -2.7608 -2.7089 -2.4187 -2.2935 -2.1786 -1.9852 -1.8207 -1.7376 -1.6554 -1.3550 -1.3546 -1.0771 -1.0687 -1.0448 -0.8128 -0.7249 -0.7034 8.8730 9.0571 11.0111 11.0262 13.3602 13.7028 14.0210 14.6189 14.8764 15.0577 15.2325 15.4909 15.5812 15.6700 15.9115 16.0311 16.1267 16.1528 16.2521 16.3487 16.3903 16.4646 16.4749 16.5168 16.5777 16.6201 16.7696 17.0231 17.0907 17.3516 17.4357 17.5766 17.6944 17.7303 17.7425 17.9358 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 42453 PWs) bands (ev): -25.4954 -25.3306 -25.2653 -25.2653 -25.2511 -25.1450 -1.8702 -1.8702 -1.5633 -1.3445 -0.9375 -0.9346 -0.9346 -0.6611 -0.6374 -0.5153 -0.5153 -0.4537 -0.3032 -0.3032 -0.2036 0.1452 0.5013 0.5013 7.5787 9.4415 11.7688 11.7688 13.2582 14.3526 14.6935 14.7355 14.8937 15.1279 15.1279 15.8706 15.9576 15.9576 16.5994 16.7027 16.8074 16.8717 16.8717 16.8738 18.3638 18.3638 18.5068 18.8431 18.8431 18.8608 18.9016 18.9877 18.9877 19.1667 19.4937 19.5497 19.6202 19.6718 19.6718 19.7841 k = 0.0000 0.3362 0.0000 ( 42371 PWs) bands (ev): -25.4673 -25.3956 -25.2618 -25.2552 -25.2107 -25.1617 -1.7868 -1.7764 -1.4604 -1.2914 -1.2401 -1.1448 -0.9587 -0.7072 -0.6291 -0.5004 -0.5000 -0.4699 -0.2057 -0.1062 0.0517 0.0807 0.2870 0.3861 8.0963 9.0728 11.4895 11.6698 13.3049 13.5428 14.8816 14.9414 15.1463 15.2611 15.5512 15.6888 15.9496 16.0759 16.3898 16.8123 17.0358 17.2232 17.7968 17.8362 17.9251 18.1719 18.2798 18.3014 18.6231 18.6852 18.7824 18.9300 19.0815 19.1857 19.3900 19.3970 19.4775 19.5717 19.6746 19.7475 k = 0.0000 0.0000 0.6078 ( 42377 PWs) bands (ev): -25.3991 -25.3203 -25.2554 -25.2554 -25.2361 -25.2215 -1.9783 -1.7344 -1.7344 -1.4646 -1.4142 -1.3431 -1.3431 -0.8802 -0.8727 -0.5025 -0.5025 -0.3591 -0.1511 -0.0308 -0.0308 0.2066 0.2066 0.3476 8.4834 9.0618 12.0528 12.0528 13.4393 14.3722 14.4425 14.6229 14.7403 14.7403 15.1812 16.4177 16.4775 16.4775 17.0293 17.2010 17.2010 17.3664 17.7734 17.9933 17.9933 18.0960 18.3679 18.5397 18.5399 18.6735 18.6735 19.4371 19.4371 19.5479 19.6599 19.7835 19.7835 19.7917 19.8355 19.8580 k = 0.0000 0.3362 0.6078 ( 42342 PWs) bands (ev): -25.3828 -25.3452 -25.2518 -25.2476 -25.2353 -25.2256 -1.9528 -1.8012 -1.6394 -1.5929 -1.4419 -1.2177 -1.1697 -0.9358 -0.7898 -0.7388 -0.4039 -0.3321 -0.3007 -0.1167 0.0352 0.1706 0.2093 0.4050 8.7504 9.0870 11.4173 11.5373 14.0549 14.2487 14.4365 14.7071 14.9897 15.2249 15.8984 15.9644 16.3138 16.3833 16.7212 16.8732 17.2652 17.3346 17.6362 18.1374 18.2030 18.3930 18.4526 18.7326 18.8220 18.9242 19.0444 19.2584 19.3655 19.4799 19.4938 19.5962 19.6552 19.7517 19.7911 19.8189 k = 0.0000 0.3362 0.0000 ( 42371 PWs) bands (ev): -25.4673 -25.3956 -25.2618 -25.2552 -25.2107 -25.1617 -1.7868 -1.7764 -1.4604 -1.2914 -1.2401 -1.1448 -0.9587 -0.7072 -0.6291 -0.5004 -0.5000 -0.4699 -0.2057 -0.1062 0.0517 0.0807 0.2870 0.3861 8.0963 9.0728 11.4895 11.6698 13.3049 13.5428 14.8816 14.9414 15.1463 15.2611 15.5512 15.6888 15.9496 16.0759 16.3898 16.8123 17.0358 17.2232 17.7968 17.8362 17.9251 18.1719 18.2798 18.3014 18.6231 18.6852 18.7824 18.9300 19.0815 19.1857 19.3900 19.3970 19.4775 19.5717 19.6746 19.7475 k = 0.0000 0.6724 0.0000 ( 42371 PWs) bands (ev): -25.4673 -25.3956 -25.2618 -25.2552 -25.2107 -25.1617 -1.7868 -1.7764 -1.4604 -1.2914 -1.2401 -1.1448 -0.9587 -0.7072 -0.6291 -0.5004 -0.5000 -0.4699 -0.2057 -0.1062 0.0517 0.0807 0.2870 0.3861 8.0963 9.0728 11.4895 11.6698 13.3049 13.5428 14.8816 14.9414 15.1463 15.2611 15.5512 15.6888 15.9496 16.0759 16.3898 16.8123 17.0358 17.2232 17.7968 17.8362 17.9251 18.1719 18.2798 18.3014 18.6231 18.6852 18.7824 18.9300 19.0815 19.1857 19.3900 19.3970 19.4775 19.5717 19.6746 19.7475 k = 0.0000 0.3362 0.6078 ( 42342 PWs) bands (ev): -25.3828 -25.3452 -25.2518 -25.2476 -25.2353 -25.2256 -1.9528 -1.8012 -1.6394 -1.5929 -1.4419 -1.2177 -1.1697 -0.9358 -0.7898 -0.7388 -0.4039 -0.3321 -0.3007 -0.1167 0.0352 0.1706 0.2093 0.4050 8.7504 9.0870 11.4173 11.5373 14.0549 14.2487 14.4365 14.7071 14.9897 15.2249 15.8984 15.9644 16.3138 16.3833 16.7212 16.8732 17.2652 17.3346 17.6362 18.1374 18.2030 18.3930 18.4526 18.7326 18.8220 18.9242 19.0444 19.2584 19.3655 19.4799 19.4938 19.5962 19.6552 19.7517 19.7911 19.8189 k = 0.0000 0.6724 0.6078 ( 42342 PWs) bands (ev): -25.3828 -25.3452 -25.2518 -25.2476 -25.2353 -25.2256 -1.9528 -1.8012 -1.6394 -1.5929 -1.4419 -1.2177 -1.1697 -0.9358 -0.7898 -0.7388 -0.4039 -0.3321 -0.3007 -0.1167 0.0352 0.1706 0.2093 0.4050 8.7504 9.0870 11.4173 11.5373 14.0549 14.2487 14.4365 14.7071 14.9897 15.2249 15.8984 15.9644 16.3138 16.3833 16.7212 16.8732 17.2652 17.3346 17.6362 18.1374 18.2030 18.3930 18.4526 18.7326 18.8220 18.9242 19.0444 19.2584 19.3655 19.4799 19.4938 19.5962 19.6552 19.7517 19.7911 19.8189 k = 0.3362 0.3362 0.0000 ( 42387 PWs) bands (ev): -25.4479 -25.4101 -25.2784 -25.2668 -25.1849 -25.1645 -1.7198 -1.6278 -1.5546 -1.3840 -1.1648 -1.0142 -0.8564 -0.8446 -0.6586 -0.5660 -0.5172 -0.5102 -0.3867 -0.0865 -0.0521 0.0255 0.3764 0.5223 8.5028 9.0738 10.9969 11.2539 13.2276 13.6179 14.7436 15.1841 15.2701 15.5968 15.6215 15.8387 16.3928 16.4827 16.6116 17.0003 17.0827 17.1071 17.5926 17.6148 17.6202 17.8556 18.4839 18.4907 18.5862 18.7292 18.7496 18.9696 18.9783 19.0765 19.1691 19.2410 19.4244 19.4560 19.4714 19.6686 k = 0.3362 0.6724 0.0000 ( 42387 PWs) bands (ev): -25.4479 -25.4101 -25.2784 -25.2668 -25.1849 -25.1645 -1.7198 -1.6278 -1.5546 -1.3840 -1.1648 -1.0142 -0.8564 -0.8446 -0.6586 -0.5660 -0.5172 -0.5102 -0.3867 -0.0865 -0.0521 0.0255 0.3764 0.5223 8.5028 9.0738 10.9969 11.2539 13.2276 13.6179 14.7436 15.1841 15.2701 15.5968 15.6215 15.8387 16.3928 16.4827 16.6116 17.0003 17.0827 17.1071 17.5926 17.6148 17.6202 17.8556 18.4839 18.4907 18.5862 18.7292 18.7496 18.9696 18.9783 19.0765 19.1691 19.2410 19.4244 19.4560 19.4714 19.6686 k = 0.3362 0.3362 0.6078 ( 42381 PWs) bands (ev): -25.3709 -25.3505 -25.2681 -25.2583 -25.2231 -25.2172 -1.8529 -1.8171 -1.8014 -1.4942 -1.3432 -1.1864 -1.1618 -0.9651 -0.8812 -0.7239 -0.4729 -0.4637 -0.1192 -0.0610 -0.0324 0.1775 0.2697 0.2820 8.9632 9.1588 11.1894 11.2080 13.7059 14.0521 14.4070 14.9819 15.4495 15.4995 15.8002 15.9963 16.4867 16.8084 16.9447 17.0852 17.1776 17.2393 17.6611 17.8108 17.8324 18.4579 18.5129 18.6973 18.9358 18.9532 19.1841 19.4069 19.4869 19.5135 19.5158 19.5801 19.6226 19.6517 19.7943 19.8118 k = 0.3362 0.6724 0.6078 ( 42381 PWs) bands (ev): -25.3709 -25.3505 -25.2681 -25.2583 -25.2231 -25.2172 -1.8529 -1.8171 -1.8014 -1.4942 -1.3432 -1.1864 -1.1618 -0.9651 -0.8812 -0.7239 -0.4729 -0.4637 -0.1192 -0.0610 -0.0324 0.1775 0.2697 0.2820 8.9632 9.1588 11.1894 11.2080 13.7059 14.0521 14.4070 14.9819 15.4495 15.4995 15.8002 15.9963 16.4867 16.8084 16.9447 17.0852 17.1776 17.2393 17.6611 17.8108 17.8324 18.4579 18.5129 18.6973 18.9358 18.9532 19.1841 19.4069 19.4869 19.5135 19.5158 19.5801 19.6226 19.6517 19.7943 19.8118 k =-0.3362 0.0000 0.0000 ( 42371 PWs) bands (ev): -25.4673 -25.3956 -25.2618 -25.2552 -25.2107 -25.1617 -1.7868 -1.7764 -1.4604 -1.2914 -1.2401 -1.1448 -0.9587 -0.7072 -0.6291 -0.5004 -0.5000 -0.4699 -0.2057 -0.1062 0.0517 0.0807 0.2870 0.3861 8.0963 9.0728 11.4895 11.6698 13.3049 13.5428 14.8816 14.9414 15.1463 15.2611 15.5512 15.6888 15.9496 16.0759 16.3898 16.8123 17.0358 17.2232 17.7968 17.8362 17.9251 18.1719 18.2798 18.3014 18.6231 18.6852 18.7824 18.9300 19.0815 19.1857 19.3900 19.3970 19.4775 19.5717 19.6746 19.7475 k =-0.3362 0.3362 0.0000 ( 42387 PWs) bands (ev): -25.4479 -25.4101 -25.2784 -25.2668 -25.1849 -25.1645 -1.7198 -1.6278 -1.5546 -1.3840 -1.1648 -1.0142 -0.8564 -0.8446 -0.6586 -0.5660 -0.5172 -0.5102 -0.3867 -0.0865 -0.0521 0.0255 0.3764 0.5223 8.5028 9.0738 10.9969 11.2539 13.2276 13.6179 14.7436 15.1841 15.2701 15.5968 15.6215 15.8387 16.3928 16.4827 16.6116 17.0003 17.0827 17.1071 17.5926 17.6148 17.6202 17.8556 18.4839 18.4907 18.5862 18.7292 18.7496 18.9696 18.9783 19.0765 19.1691 19.2410 19.4244 19.4560 19.4714 19.6686 k = 0.3362 0.0000 0.0000 ( 42371 PWs) bands (ev): -25.4673 -25.3956 -25.2618 -25.2552 -25.2107 -25.1617 -1.7868 -1.7764 -1.4604 -1.2914 -1.2401 -1.1448 -0.9587 -0.7072 -0.6291 -0.5004 -0.5000 -0.4699 -0.2057 -0.1062 0.0517 0.0807 0.2870 0.3861 8.0963 9.0728 11.4895 11.6698 13.3049 13.5428 14.8816 14.9414 15.1463 15.2611 15.5512 15.6888 15.9496 16.0759 16.3898 16.8123 17.0358 17.2232 17.7968 17.8362 17.9251 18.1719 18.2798 18.3014 18.6231 18.6852 18.7824 18.9300 19.0815 19.1857 19.3900 19.3970 19.4775 19.5717 19.6746 19.7475 k = 0.3362 0.3362 0.0000 ( 42387 PWs) bands (ev): -25.4479 -25.4101 -25.2784 -25.2668 -25.1849 -25.1645 -1.7198 -1.6278 -1.5546 -1.3840 -1.1648 -1.0142 -0.8564 -0.8446 -0.6586 -0.5660 -0.5172 -0.5102 -0.3867 -0.0865 -0.0521 0.0255 0.3764 0.5223 8.5028 9.0738 10.9969 11.2539 13.2276 13.6179 14.7436 15.1841 15.2701 15.5968 15.6215 15.8387 16.3928 16.4827 16.6116 17.0003 17.0827 17.1071 17.5926 17.6148 17.6202 17.8556 18.4839 18.4907 18.5862 18.7292 18.7496 18.9696 18.9783 19.0765 19.1691 19.2410 19.4244 19.4560 19.4714 19.6686 k = 0.0000-0.3362 0.0000 ( 42371 PWs) bands (ev): -25.4673 -25.3956 -25.2618 -25.2552 -25.2107 -25.1617 -1.7868 -1.7764 -1.4604 -1.2914 -1.2401 -1.1448 -0.9587 -0.7072 -0.6291 -0.5004 -0.5000 -0.4699 -0.2057 -0.1062 0.0517 0.0807 0.2870 0.3861 8.0963 9.0728 11.4895 11.6698 13.3049 13.5428 14.8816 14.9414 15.1463 15.2611 15.5512 15.6888 15.9496 16.0759 16.3898 16.8123 17.0358 17.2232 17.7968 17.8362 17.9251 18.1719 18.2798 18.3014 18.6231 18.6852 18.7824 18.9300 19.0815 19.1857 19.3900 19.3970 19.4775 19.5717 19.6746 19.7475 k = 0.0000 0.0000 0.0000 ( 42453 PWs) bands (ev): -25.4954 -25.3306 -25.2653 -25.2653 -25.2511 -25.1450 -1.8702 -1.8702 -1.5633 -1.3445 -0.9375 -0.9346 -0.9346 -0.6611 -0.6374 -0.5153 -0.5153 -0.4537 -0.3032 -0.3032 -0.2036 0.1452 0.5013 0.5013 7.5787 9.4415 11.7688 11.7688 13.2582 14.3526 14.6935 14.7355 14.8937 15.1279 15.1279 15.8706 15.9576 15.9576 16.5994 16.7027 16.8074 16.8717 16.8717 16.8738 18.3638 18.3638 18.5068 18.8431 18.8431 18.8608 18.9016 18.9877 18.9877 19.1667 19.4937 19.5497 19.6202 19.6718 19.6718 19.7841 k =-0.3362 0.0000-0.6078 ( 42342 PWs) bands (ev): -25.3828 -25.3452 -25.2518 -25.2476 -25.2353 -25.2256 -1.9528 -1.8012 -1.6394 -1.5929 -1.4419 -1.2177 -1.1697 -0.9358 -0.7898 -0.7388 -0.4039 -0.3321 -0.3007 -0.1167 0.0352 0.1706 0.2093 0.4050 8.7504 9.0870 11.4173 11.5373 14.0549 14.2487 14.4365 14.7071 14.9897 15.2249 15.8984 15.9644 16.3138 16.3833 16.7212 16.8732 17.2652 17.3346 17.6362 18.1374 18.2030 18.3930 18.4526 18.7326 18.8220 18.9242 19.0444 19.2584 19.3655 19.4799 19.4938 19.5962 19.6552 19.7517 19.7911 19.8189 k =-0.3362 0.3362-0.6078 ( 42381 PWs) bands (ev): -25.3709 -25.3505 -25.2681 -25.2583 -25.2231 -25.2172 -1.8529 -1.8171 -1.8014 -1.4942 -1.3432 -1.1864 -1.1618 -0.9651 -0.8812 -0.7239 -0.4729 -0.4637 -0.1192 -0.0610 -0.0324 0.1775 0.2697 0.2820 8.9632 9.1588 11.1894 11.2080 13.7059 14.0521 14.4070 14.9819 15.4495 15.4995 15.8002 15.9963 16.4867 16.8084 16.9447 17.0852 17.1776 17.2393 17.6611 17.8108 17.8324 18.4579 18.5129 18.6973 18.9358 18.9532 19.1841 19.4069 19.4869 19.5135 19.5158 19.5801 19.6226 19.6517 19.7943 19.8118 k = 0.3362 0.0000-0.6078 ( 42342 PWs) bands (ev): -25.3828 -25.3452 -25.2518 -25.2476 -25.2353 -25.2256 -1.9528 -1.8012 -1.6394 -1.5929 -1.4419 -1.2177 -1.1697 -0.9358 -0.7898 -0.7388 -0.4039 -0.3321 -0.3007 -0.1167 0.0352 0.1706 0.2093 0.4050 8.7504 9.0870 11.4173 11.5373 14.0549 14.2487 14.4365 14.7071 14.9897 15.2249 15.8984 15.9644 16.3138 16.3833 16.7212 16.8732 17.2652 17.3346 17.6362 18.1374 18.2030 18.3930 18.4526 18.7326 18.8220 18.9242 19.0444 19.2584 19.3655 19.4799 19.4938 19.5962 19.6552 19.7517 19.7911 19.8189 k = 0.3362 0.3362-0.6078 ( 42381 PWs) bands (ev): -25.3709 -25.3505 -25.2681 -25.2583 -25.2231 -25.2172 -1.8529 -1.8171 -1.8014 -1.4942 -1.3432 -1.1864 -1.1618 -0.9651 -0.8812 -0.7239 -0.4729 -0.4637 -0.1192 -0.0610 -0.0324 0.1775 0.2697 0.2820 8.9632 9.1588 11.1894 11.2080 13.7059 14.0521 14.4070 14.9819 15.4495 15.4995 15.8002 15.9963 16.4867 16.8084 16.9447 17.0852 17.1776 17.2393 17.6611 17.8108 17.8324 18.4579 18.5129 18.6973 18.9358 18.9532 19.1841 19.4069 19.4869 19.5135 19.5158 19.5801 19.6226 19.6517 19.7943 19.8118 k = 0.0000-0.3362 0.6078 ( 42342 PWs) bands (ev): -25.3828 -25.3452 -25.2518 -25.2476 -25.2353 -25.2256 -1.9528 -1.8012 -1.6394 -1.5929 -1.4419 -1.2177 -1.1697 -0.9358 -0.7898 -0.7388 -0.4039 -0.3321 -0.3007 -0.1167 0.0352 0.1706 0.2093 0.4050 8.7504 9.0870 11.4173 11.5373 14.0549 14.2487 14.4365 14.7071 14.9897 15.2249 15.8984 15.9644 16.3138 16.3833 16.7212 16.8732 17.2652 17.3346 17.6362 18.1374 18.2030 18.3930 18.4526 18.7326 18.8220 18.9242 19.0444 19.2584 19.3655 19.4799 19.4938 19.5962 19.6552 19.7517 19.7911 19.8189 k = 0.0000 0.0000 0.6078 ( 42377 PWs) bands (ev): -25.3991 -25.3203 -25.2554 -25.2554 -25.2361 -25.2215 -1.9783 -1.7344 -1.7344 -1.4646 -1.4142 -1.3431 -1.3431 -0.8802 -0.8727 -0.5025 -0.5025 -0.3591 -0.1511 -0.0308 -0.0308 0.2066 0.2066 0.3476 8.4834 9.0618 12.0528 12.0528 13.4393 14.3722 14.4425 14.6229 14.7403 14.7403 15.1812 16.4177 16.4775 16.4775 17.0293 17.2010 17.2010 17.3664 17.7734 17.9933 17.9933 18.0960 18.3679 18.5397 18.5399 18.6735 18.6735 19.4371 19.4371 19.5479 19.6599 19.7835 19.7835 19.7917 19.8355 19.8580 k =-0.3362-0.3362 0.0000 ( 42387 PWs) bands (ev): -25.4479 -25.4101 -25.2784 -25.2668 -25.1849 -25.1645 -1.7198 -1.6278 -1.5546 -1.3840 -1.1648 -1.0142 -0.8564 -0.8446 -0.6586 -0.5660 -0.5172 -0.5102 -0.3867 -0.0865 -0.0521 0.0255 0.3764 0.5223 8.5028 9.0738 10.9969 11.2539 13.2276 13.6179 14.7436 15.1841 15.2701 15.5968 15.6215 15.8387 16.3928 16.4827 16.6116 17.0003 17.0827 17.1071 17.5926 17.6148 17.6202 17.8556 18.4839 18.4907 18.5862 18.7292 18.7496 18.9696 18.9783 19.0765 19.1691 19.2410 19.4244 19.4560 19.4714 19.6686 k =-0.3362 0.0000 0.0000 ( 42371 PWs) bands (ev): -25.4673 -25.3956 -25.2618 -25.2552 -25.2107 -25.1617 -1.7868 -1.7764 -1.4604 -1.2914 -1.2401 -1.1448 -0.9587 -0.7072 -0.6291 -0.5004 -0.5000 -0.4699 -0.2057 -0.1062 0.0517 0.0807 0.2870 0.3861 8.0963 9.0728 11.4895 11.6698 13.3049 13.5428 14.8816 14.9414 15.1463 15.2611 15.5512 15.6888 15.9496 16.0759 16.3898 16.8123 17.0358 17.2232 17.7968 17.8362 17.9251 18.1719 18.2798 18.3014 18.6231 18.6852 18.7824 18.9300 19.0815 19.1857 19.3900 19.3970 19.4775 19.5717 19.6746 19.7475 k = 0.3362-0.3362 0.0000 ( 42387 PWs) bands (ev): -25.4479 -25.4101 -25.2784 -25.2668 -25.1849 -25.1645 -1.7198 -1.6278 -1.5546 -1.3840 -1.1648 -1.0142 -0.8564 -0.8446 -0.6586 -0.5660 -0.5172 -0.5102 -0.3867 -0.0865 -0.0521 0.0255 0.3764 0.5223 8.5028 9.0738 10.9969 11.2539 13.2276 13.6179 14.7436 15.1841 15.2701 15.5968 15.6215 15.8387 16.3928 16.4827 16.6116 17.0003 17.0827 17.1071 17.5926 17.6148 17.6202 17.8556 18.4839 18.4907 18.5862 18.7292 18.7496 18.9696 18.9783 19.0765 19.1691 19.2410 19.4244 19.4560 19.4714 19.6686 k = 0.3362 0.0000 0.0000 ( 42371 PWs) bands (ev): -25.4673 -25.3956 -25.2618 -25.2552 -25.2107 -25.1617 -1.7868 -1.7764 -1.4604 -1.2914 -1.2401 -1.1448 -0.9587 -0.7072 -0.6291 -0.5004 -0.5000 -0.4699 -0.2057 -0.1062 0.0517 0.0807 0.2870 0.3861 8.0963 9.0728 11.4895 11.6698 13.3049 13.5428 14.8816 14.9414 15.1463 15.2611 15.5512 15.6888 15.9496 16.0759 16.3898 16.8123 17.0358 17.2232 17.7968 17.8362 17.9251 18.1719 18.2798 18.3014 18.6231 18.6852 18.7824 18.9300 19.0815 19.1857 19.3900 19.3970 19.4775 19.5717 19.6746 19.7475 k =-0.3362 0.3362 0.0000 ( 42387 PWs) bands (ev): -25.4479 -25.4101 -25.2784 -25.2668 -25.1849 -25.1645 -1.7198 -1.6278 -1.5546 -1.3840 -1.1648 -1.0142 -0.8564 -0.8446 -0.6586 -0.5660 -0.5172 -0.5102 -0.3867 -0.0865 -0.0521 0.0255 0.3764 0.5223 8.5028 9.0738 10.9969 11.2539 13.2276 13.6179 14.7436 15.1841 15.2701 15.5968 15.6215 15.8387 16.3928 16.4827 16.6116 17.0003 17.0827 17.1071 17.5926 17.6148 17.6202 17.8556 18.4839 18.4907 18.5862 18.7292 18.7496 18.9696 18.9783 19.0765 19.1691 19.2410 19.4244 19.4560 19.4714 19.6686 k =-0.3362 0.6724 0.0000 ( 42387 PWs) bands (ev): -25.4479 -25.4101 -25.2784 -25.2668 -25.1849 -25.1645 -1.7198 -1.6278 -1.5546 -1.3840 -1.1648 -1.0142 -0.8564 -0.8446 -0.6586 -0.5660 -0.5172 -0.5102 -0.3867 -0.0865 -0.0521 0.0255 0.3764 0.5223 8.5028 9.0738 10.9969 11.2539 13.2276 13.6179 14.7436 15.1841 15.2701 15.5968 15.6215 15.8387 16.3928 16.4827 16.6116 17.0003 17.0827 17.1071 17.5926 17.6148 17.6202 17.8556 18.4839 18.4907 18.5862 18.7292 18.7496 18.9696 18.9783 19.0765 19.1691 19.2410 19.4244 19.4560 19.4714 19.6686 k =-0.3362-0.3362-0.6078 ( 42381 PWs) bands (ev): -25.3709 -25.3505 -25.2681 -25.2583 -25.2231 -25.2172 -1.8529 -1.8171 -1.8014 -1.4942 -1.3432 -1.1864 -1.1618 -0.9651 -0.8812 -0.7239 -0.4729 -0.4637 -0.1192 -0.0610 -0.0324 0.1775 0.2697 0.2820 8.9632 9.1588 11.1894 11.2080 13.7059 14.0521 14.4070 14.9819 15.4495 15.4995 15.8002 15.9963 16.4867 16.8084 16.9447 17.0852 17.1776 17.2393 17.6611 17.8108 17.8324 18.4579 18.5129 18.6973 18.9358 18.9532 19.1841 19.4069 19.4869 19.5135 19.5158 19.5801 19.6226 19.6517 19.7943 19.8118 k =-0.3362 0.0000-0.6078 ( 42342 PWs) bands (ev): -25.3828 -25.3452 -25.2518 -25.2476 -25.2353 -25.2256 -1.9528 -1.8012 -1.6394 -1.5929 -1.4419 -1.2177 -1.1697 -0.9358 -0.7898 -0.7388 -0.4039 -0.3321 -0.3007 -0.1167 0.0352 0.1706 0.2093 0.4050 8.7504 9.0870 11.4173 11.5373 14.0549 14.2487 14.4365 14.7071 14.9897 15.2249 15.8984 15.9644 16.3138 16.3833 16.7212 16.8732 17.2652 17.3346 17.6362 18.1374 18.2030 18.3930 18.4526 18.7326 18.8220 18.9242 19.0444 19.2584 19.3655 19.4799 19.4938 19.5962 19.6552 19.7517 19.7911 19.8189 k = 0.3362-0.3362 0.6078 ( 42381 PWs) bands (ev): -25.3709 -25.3505 -25.2681 -25.2583 -25.2231 -25.2172 -1.8529 -1.8171 -1.8014 -1.4942 -1.3432 -1.1864 -1.1618 -0.9651 -0.8812 -0.7239 -0.4729 -0.4637 -0.1192 -0.0610 -0.0324 0.1775 0.2697 0.2820 8.9632 9.1588 11.1894 11.2080 13.7059 14.0521 14.4070 14.9819 15.4495 15.4995 15.8002 15.9963 16.4867 16.8084 16.9447 17.0852 17.1776 17.2393 17.6611 17.8108 17.8324 18.4579 18.5129 18.6973 18.9358 18.9532 19.1841 19.4069 19.4869 19.5135 19.5158 19.5801 19.6226 19.6517 19.7943 19.8118 k = 0.3362 0.0000 0.6078 ( 42342 PWs) bands (ev): -25.3828 -25.3452 -25.2518 -25.2476 -25.2353 -25.2256 -1.9528 -1.8012 -1.6394 -1.5929 -1.4419 -1.2177 -1.1697 -0.9358 -0.7898 -0.7388 -0.4039 -0.3321 -0.3007 -0.1167 0.0352 0.1706 0.2093 0.4050 8.7504 9.0870 11.4173 11.5373 14.0549 14.2487 14.4365 14.7071 14.9897 15.2249 15.8984 15.9644 16.3138 16.3833 16.7212 16.8732 17.2652 17.3346 17.6362 18.1374 18.2030 18.3930 18.4526 18.7326 18.8220 18.9242 19.0444 19.2584 19.3655 19.4799 19.4938 19.5962 19.6552 19.7517 19.7911 19.8189 k =-0.3362 0.3362 0.6078 ( 42381 PWs) bands (ev): -25.3709 -25.3505 -25.2681 -25.2583 -25.2231 -25.2172 -1.8529 -1.8171 -1.8014 -1.4942 -1.3432 -1.1864 -1.1618 -0.9651 -0.8812 -0.7239 -0.4729 -0.4637 -0.1192 -0.0610 -0.0324 0.1775 0.2697 0.2820 8.9632 9.1588 11.1894 11.2080 13.7059 14.0521 14.4070 14.9819 15.4495 15.4995 15.8002 15.9963 16.4867 16.8084 16.9447 17.0852 17.1776 17.2393 17.6611 17.8108 17.8324 18.4579 18.5129 18.6973 18.9358 18.9532 19.1841 19.4069 19.4869 19.5135 19.5158 19.5801 19.6226 19.6517 19.7943 19.8118 k =-0.3362 0.6724 0.6078 ( 42381 PWs) bands (ev): -25.3709 -25.3505 -25.2681 -25.2583 -25.2231 -25.2172 -1.8529 -1.8171 -1.8014 -1.4942 -1.3432 -1.1864 -1.1618 -0.9651 -0.8812 -0.7239 -0.4729 -0.4637 -0.1192 -0.0610 -0.0324 0.1775 0.2697 0.2820 8.9632 9.1588 11.1894 11.2080 13.7059 14.0521 14.4070 14.9819 15.4495 15.4995 15.8002 15.9963 16.4867 16.8084 16.9447 17.0852 17.1776 17.2393 17.6611 17.8108 17.8324 18.4579 18.5129 18.6973 18.9358 18.9532 19.1841 19.4069 19.4869 19.5135 19.5158 19.5801 19.6226 19.6517 19.7943 19.8118 the Fermi energy is 17.6895 ev Writing output data file ceo2.save/ Done! Possibly too few bands at point 1 0.00000 0.00000 0.00000 Possibly too few bands at point 2 0.00000 0.33622 0.00000 Possibly too few bands at point 3 0.00000 0.00000 0.60782 Possibly too few bands at point 4 0.00000 0.33622 0.60782 Possibly too few bands at point 5 0.00000 0.33622 0.00000 Possibly too few bands at point 6 0.00000 0.67245 0.00000 Possibly too few bands at point 7 0.00000 0.33622 0.60782 Possibly too few bands at point 8 0.00000 0.67245 0.60782 Possibly too few bands at point 9 0.33622 0.33622 0.00000 Possibly too few bands at point 10 0.33622 0.67245 0.00000 Possibly too few bands at point 11 0.33622 0.33622 0.60782 Possibly too few bands at point 12 0.33622 0.67245 0.60782 Possibly too few bands at point 13 -0.33622 0.00000 0.00000 Possibly too few bands at point 14 -0.33622 0.33622 0.00000 Possibly too few bands at point 15 0.33622 0.00000 0.00000 Possibly too few bands at point 16 0.33622 0.33622 0.00000 Possibly too few bands at point 17 0.00000 -0.33622 0.00000 Possibly too few bands at point 18 0.00000 0.00000 0.00000 Possibly too few bands at point 19 -0.33622 0.00000 -0.60782 Possibly too few bands at point 20 -0.33622 0.33622 -0.60782 Possibly too few bands at point 21 0.33622 0.00000 -0.60782 Possibly too few bands at point 22 0.33622 0.33622 -0.60782 Possibly too few bands at point 23 0.00000 -0.33622 0.60782 Possibly too few bands at point 24 0.00000 0.00000 0.60782 Possibly too few bands at point 25 -0.33622 -0.33622 0.00000 Possibly too few bands at point 26 -0.33622 0.00000 0.00000 Possibly too few bands at point 27 0.33622 -0.33622 0.00000 Possibly too few bands at point 28 0.33622 0.00000 0.00000 Possibly too few bands at point 29 -0.33622 0.33622 0.00000 Possibly too few bands at point 30 -0.33622 0.67245 0.00000 Possibly too few bands at point 31 -0.33622 -0.33622 -0.60782 Possibly too few bands at point 32 -0.33622 0.00000 -0.60782 Possibly too few bands at point 33 0.33622 -0.33622 0.60782 Possibly too few bands at point 34 0.33622 0.00000 0.60782 Possibly too few bands at point 35 -0.33622 0.33622 0.60782 Possibly too few bands at point 36 -0.33622 0.67245 0.60782 WRITING LINEAR-RESPONSE SUMMARY: Number of symmetries in the small group of q, nsymq = 2 Symmetry matrices (and vectors of fractional translations if f/=0): 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 inv. 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 ) G cutoff = 4708.3934 ( 30392 G-vectors) FFT grid: (144,144, 75) G cutoff = 2825.0360 ( 14129 G-vectors) smooth grid: (108,108, 60) Number of k (and k+q if q/=0) points = 72 mv smearing, width (Ry) = 0.0100 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k ( 2) = ( 0.0000000 0.3362225 0.0000000), wk = 0.0000000 k ( 3) = ( 0.0000000 0.0000000 0.6078182), wk = 0.0740741 k ( 4) = ( 0.0000000 0.3362225 0.6078182), wk = 0.0000000 k ( 5) = ( 0.0000000 0.3362225 0.0000000), wk = 0.0370370 k ( 6) = ( 0.0000000 0.6724451 0.0000000), wk = 0.0000000 k ( 7) = ( 0.0000000 0.3362225 0.6078182), wk = 0.0740741 k ( 8) = ( 0.0000000 0.6724451 0.6078182), wk = 0.0000000 k ( 9) = ( 0.3362225 0.3362225 0.0000000), wk = 0.0370370 k ( 10) = ( 0.3362225 0.6724451 0.0000000), wk = 0.0000000 k ( 11) = ( 0.3362225 0.3362225 0.6078182), wk = 0.0740741 k ( 12) = ( 0.3362225 0.6724451 0.6078182), wk = 0.0000000 k ( 13) = ( -0.3362225 0.0000000 0.0000000), wk = 0.0370370 k ( 14) = ( -0.3362225 0.3362225 0.0000000), wk = 0.0000000 k ( 15) = ( 0.3362225 0.0000000 0.0000000), wk = 0.0370370 k ( 16) = ( 0.3362225 0.3362225 0.0000000), wk = 0.0000000 k ( 17) = ( 0.0000000 -0.3362225 0.0000000), wk = 0.0370370 k ( 18) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k ( 19) = ( -0.3362225 0.0000000 -0.6078182), wk = 0.0740741 k ( 20) = ( -0.3362225 0.3362225 -0.6078182), wk = 0.0000000 k ( 21) = ( 0.3362225 0.0000000 -0.6078182), wk = 0.0740741 k ( 22) = ( 0.3362225 0.3362225 -0.6078182), wk = 0.0000000 k ( 23) = ( 0.0000000 -0.3362225 0.6078182), wk = 0.0740741 k ( 24) = ( 0.0000000 0.0000000 0.6078182), wk = 0.0000000 k ( 25) = ( -0.3362225 -0.3362225 0.0000000), wk = 0.0370370 k ( 26) = ( -0.3362225 0.0000000 0.0000000), wk = 0.0000000 k ( 27) = ( 0.3362225 -0.3362225 0.0000000), wk = 0.0370370 k ( 28) = ( 0.3362225 0.0000000 0.0000000), wk = 0.0000000 k ( 29) = ( -0.3362225 0.3362225 0.0000000), wk = 0.0370370 k ( 30) = ( -0.3362225 0.6724451 0.0000000), wk = 0.0000000 k ( 31) = ( -0.3362225 -0.3362225 -0.6078182), wk = 0.0740741 k ( 32) = ( -0.3362225 0.0000000 -0.6078182), wk = 0.0000000 k ( 33) = ( 0.3362225 -0.3362225 0.6078182), wk = 0.0740741 k ( 34) = ( 0.3362225 0.0000000 0.6078182), wk = 0.0000000 k ( 35) = ( -0.3362225 0.3362225 0.6078182), wk = 0.0740741 k ( 36) = ( -0.3362225 0.6724451 0.6078182), wk = 0.0000000 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k ( 38) = ( 0.0000000 0.3362225 0.0000000), wk = 0.0000000 k ( 39) = ( 0.0000000 0.0000000 0.6078182), wk = 0.0740741 k ( 40) = ( 0.0000000 0.3362225 0.6078182), wk = 0.0000000 k ( 41) = ( 0.0000000 0.3362225 0.0000000), wk = 0.0370370 k ( 42) = ( 0.0000000 0.6724451 0.0000000), wk = 0.0000000 k ( 43) = ( 0.0000000 0.3362225 0.6078182), wk = 0.0740741 k ( 44) = ( 0.0000000 0.6724451 0.6078182), wk = 0.0000000 k ( 45) = ( 0.3362225 0.3362225 0.0000000), wk = 0.0370370 k ( 46) = ( 0.3362225 0.6724451 0.0000000), wk = 0.0000000 k ( 47) = ( 0.3362225 0.3362225 0.6078182), wk = 0.0740741 k ( 48) = ( 0.3362225 0.6724451 0.6078182), wk = 0.0000000 k ( 49) = ( -0.3362225 0.0000000 0.0000000), wk = 0.0370370 k ( 50) = ( -0.3362225 0.3362225 0.0000000), wk = 0.0000000 k ( 51) = ( 0.3362225 0.0000000 0.0000000), wk = 0.0370370 k ( 52) = ( 0.3362225 0.3362225 0.0000000), wk = 0.0000000 k ( 53) = ( 0.0000000 -0.3362225 0.0000000), wk = 0.0370370 k ( 54) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k ( 55) = ( -0.3362225 0.0000000 -0.6078182), wk = 0.0740741 k ( 56) = ( -0.3362225 0.3362225 -0.6078182), wk = 0.0000000 k ( 57) = ( 0.3362225 0.0000000 -0.6078182), wk = 0.0740741 k ( 58) = ( 0.3362225 0.3362225 -0.6078182), wk = 0.0000000 k ( 59) = ( 0.0000000 -0.3362225 0.6078182), wk = 0.0740741 k ( 60) = ( 0.0000000 0.0000000 0.6078182), wk = 0.0000000 k ( 61) = ( -0.3362225 -0.3362225 0.0000000), wk = 0.0370370 k ( 62) = ( -0.3362225 0.0000000 0.0000000), wk = 0.0000000 k ( 63) = ( 0.3362225 -0.3362225 0.0000000), wk = 0.0370370 k ( 64) = ( 0.3362225 0.0000000 0.0000000), wk = 0.0000000 k ( 65) = ( -0.3362225 0.3362225 0.0000000), wk = 0.0370370 k ( 66) = ( -0.3362225 0.6724451 0.0000000), wk = 0.0000000 k ( 67) = ( -0.3362225 -0.3362225 -0.6078182), wk = 0.0740741 k ( 68) = ( -0.3362225 0.0000000 -0.6078182), wk = 0.0000000 k ( 69) = ( 0.3362225 -0.3362225 0.6078182), wk = 0.0740741 k ( 70) = ( 0.3362225 0.0000000 0.6078182), wk = 0.0000000 k ( 71) = ( -0.3362225 0.3362225 0.6078182), wk = 0.0740741 k ( 72) = ( -0.3362225 0.6724451 0.6078182), wk = 0.0000000 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k ( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000 k ( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k ( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0000000 k ( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k ( 6) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000 k ( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k ( 8) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0000000 k ( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k ( 10) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0000000 k ( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k ( 12) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0000000 k ( 13) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0370370 k ( 14) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0000000 k ( 15) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k ( 16) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0000000 k ( 17) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0370370 k ( 18) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k ( 19) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k ( 20) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0000000 k ( 21) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k ( 22) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0000000 k ( 23) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0740741 k ( 24) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0000000 k ( 25) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0370370 k ( 26) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0000000 k ( 27) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370 k ( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000 k ( 29) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370 k ( 30) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0000000 k ( 31) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 k ( 32) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0000000 k ( 33) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k ( 34) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0000000 k ( 35) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 k ( 36) = ( -0.3333333 0.6666667 0.3333333), wk = 0.0000000 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k ( 38) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000 k ( 39) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k ( 40) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0000000 k ( 41) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k ( 42) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000 k ( 43) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k ( 44) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0000000 k ( 45) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k ( 46) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0000000 k ( 47) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k ( 48) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0000000 k ( 49) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0370370 k ( 50) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0000000 k ( 51) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k ( 52) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0000000 k ( 53) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0370370 k ( 54) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k ( 55) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k ( 56) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0000000 k ( 57) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k ( 58) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0000000 k ( 59) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0740741 k ( 60) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0000000 k ( 61) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0370370 k ( 62) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0000000 k ( 63) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370 k ( 64) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000 k ( 65) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370 k ( 66) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0000000 k ( 67) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 k ( 68) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0000000 k ( 69) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k ( 70) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0000000 k ( 71) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 k ( 72) = ( -0.3333333 0.6666667 0.3333333), wk = 0.0000000 Atomic wfc used for the DFT+U projector are orthogonalized Total time spent up to now is: HP : 5m 5.81s CPU 5m26.41s WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 3 q point # 3 iter # 1 chi: 1 -0.0173494014 chi: 2 0.0033681746 chi: 3 -0.8349755978 chi: 4 -0.0038211412 chi: 5 -0.0009160926 chi: 6 0.0100857904 Average number of iter. to solve lin. system: 78.5 Total CPU time : 763.9 s atom # 3 q point # 3 iter # 2 chi: 1 7.1863804814 residue: 7.2037298829 chi: 2 5.4017167613 residue: 5.3983485867 chi: 3 3.9758084444 residue: 4.8107840422 chi: 4 0.9969063744 residue: 1.0007275156 chi: 5 2.2781020261 residue: 2.2790181187 chi: 6 -0.0892878728 residue: 0.0993736632 Average number of iter. to solve lin. system: 29.4 Total CPU time : 943.3 s atom # 3 q point # 3 iter # 3 chi: 1 -0.7126919300 residue: 7.8990724114 chi: 2 -0.6884009754 residue: 6.0901177367 chi: 3 1.2130372460 residue: 2.7627711984 chi: 4 -0.2057935849 residue: 1.2026999593 chi: 5 -0.1051185428 residue: 2.3832205689 chi: 6 -0.2705939868 residue: 0.1813061140 Average number of iter. to solve lin. system: 15.9 Total CPU time : 1054.9 s atom # 3 q point # 3 iter # 4 chi: 1 -1.3064160669 residue: 0.5937241369 chi: 2 -0.5121035514 residue: 0.1762974240 chi: 3 -0.3739546854 residue: 1.5869919314 chi: 4 0.1989384190 residue: 0.4047320039 chi: 5 -0.3889883955 residue: 0.2838698527 chi: 6 0.4135154182 residue: 0.6841094050 Average number of iter. to solve lin. system: 23.9 Total CPU time : 1206.1 s atom # 3 q point # 3 iter # 5 chi: 1 3.7277964055 residue: 5.0342124725 chi: 2 2.0347175304 residue: 2.5468210818 chi: 3 -1.4491195413 residue: 1.0751648559 chi: 4 0.0090963969 residue: 0.1898420221 chi: 5 0.5074204780 residue: 0.8964088735 chi: 6 0.0529552940 residue: 0.3605601242 Average number of iter. to solve lin. system: 24.6 Total CPU time : 1359.9 s atom # 3 q point # 3 iter # 6 chi: 1 -0.8528143857 residue: 4.5806107912 chi: 2 -0.3262555178 residue: 2.3609730482 chi: 3 -0.4835622084 residue: 0.9655573329 chi: 4 -0.0028670693 residue: 0.0119634662 chi: 5 0.2767427118 residue: 0.2306777662 chi: 6 -0.2708327404 residue: 0.3237880344 Average number of iter. to solve lin. system: 22.4 Total CPU time : 1504.0 s atom # 3 q point # 3 iter # 7 chi: 1 0.0419716304 residue: 0.8947860161 chi: 2 0.0713641345 residue: 0.3976196523 chi: 3 -0.2545859447 residue: 0.2289762637 chi: 4 0.0337618760 residue: 0.0366289453 chi: 5 -0.0399797379 residue: 0.3167224497 chi: 6 0.0484658335 residue: 0.3192985738 Average number of iter. to solve lin. system: 23.2 Total CPU time : 1651.1 s atom # 3 q point # 3 iter # 8 chi: 1 0.8150537870 residue: 0.7730821566 chi: 2 0.2042187764 residue: 0.1328546419 chi: 3 -0.3004412163 residue: 0.0458552715 chi: 4 -0.0334007738 residue: 0.0671626498 chi: 5 -0.2008758335 residue: 0.1608960956 chi: 6 0.1313463458 residue: 0.0828805124 Average number of iter. to solve lin. system: 24.3 Total CPU time : 1803.3 s atom # 3 q point # 3 iter # 9 chi: 1 -0.8204501186 residue: 1.6355039057 chi: 2 -0.4138565846 residue: 0.6180753610 chi: 3 -0.0040897560 residue: 0.2963514602 chi: 4 -0.0466351139 residue: 0.0132343401 chi: 5 0.0785240125 residue: 0.2793998460 chi: 6 -0.0871144473 residue: 0.2184607932 Average number of iter. to solve lin. system: 23.6 Total CPU time : 1952.6 s atom # 3 q point # 3 iter # 10 chi: 1 -0.1804354845 residue: 0.6400146341 chi: 2 0.0485206619 residue: 0.4623772465 chi: 3 -0.3101832698 residue: 0.3060935137 chi: 4 0.0498728509 residue: 0.0965079648 chi: 5 0.0285776065 residue: 0.0499464060 chi: 6 0.0073272209 residue: 0.0944416682 Average number of iter. to solve lin. system: 23.9 Total CPU time : 2103.6 s atom # 3 q point # 3 iter # 11 chi: 1 -0.1520643845 residue: 0.0283711000 chi: 2 -0.0389783260 residue: 0.0874989879 chi: 3 -0.2650806453 residue: 0.0451026244 chi: 4 -0.0208586385 residue: 0.0707314895 chi: 5 0.1681715352 residue: 0.1395939287 chi: 6 -0.1025816430 residue: 0.1099088639 Average number of iter. to solve lin. system: 22.4 Total CPU time : 2252.9 s atom # 3 q point # 3 iter # 12 chi: 1 0.0793392462 residue: 0.2314036307 chi: 2 0.1076716199 residue: 0.1466499459 chi: 3 -0.3500432406 residue: 0.0849625953 chi: 4 0.0142952743 residue: 0.0351539129 chi: 5 0.0273786834 residue: 0.1407928518 chi: 6 -0.0073170843 residue: 0.0952645588 Average number of iter. to solve lin. system: 24.1 Total CPU time : 2405.4 s atom # 3 q point # 3 iter # 13 chi: 1 0.4743533119 residue: 0.3950140657 chi: 2 -0.1758381654 residue: 0.2835097853 chi: 3 -0.1107549477 residue: 0.2392882930 chi: 4 -0.0105619090 residue: 0.0248571833 chi: 5 -0.1771388576 residue: 0.2045175410 chi: 6 0.0991743023 residue: 0.1064913866 Average number of iter. to solve lin. system: 29.6 Total CPU time : 2584.1 s atom # 3 q point # 3 iter # 14 chi: 1 -0.1783375463 residue: 0.6526908582 chi: 2 -0.0217395809 residue: 0.1540985846 chi: 3 -0.1219656265 residue: 0.0112106788 chi: 4 -0.0189623728 residue: 0.0084004638 chi: 5 -0.0073315005 residue: 0.1698073570 chi: 6 -0.0062040659 residue: 0.1053783682 Average number of iter. to solve lin. system: 23.7 Total CPU time : 2734.8 s atom # 3 q point # 3 iter # 15 chi: 1 -0.4946695060 residue: 0.3163319597 chi: 2 -0.5023961813 residue: 0.4806566004 chi: 3 -0.2505007809 residue: 0.1285351544 chi: 4 -0.0119501820 residue: 0.0070121908 chi: 5 -0.2009199581 residue: 0.1935884575 chi: 6 0.0922605853 residue: 0.0984646511 Average number of iter. to solve lin. system: 24.8 Total CPU time : 2890.4 s atom # 3 q point # 3 iter # 16 chi: 1 -0.5631542281 residue: 0.0684847221 chi: 2 -0.0108386999 residue: 0.4915574815 chi: 3 -0.1809323118 residue: 0.0695684691 chi: 4 0.0488378210 residue: 0.0607880030 chi: 5 0.0036582793 residue: 0.2045782373 chi: 6 0.0494097512 residue: 0.0428508341 Average number of iter. to solve lin. system: 19.2 Total CPU time : 3017.0 s atom # 3 q point # 3 iter # 17 chi: 1 -0.3457416032 residue: 0.2174126249 chi: 2 -0.0333031194 residue: 0.0224644195 chi: 3 -0.1949181839 residue: 0.0139858721 chi: 4 -0.0104495777 residue: 0.0592873987 chi: 5 0.1005002308 residue: 0.0968419515 chi: 6 -0.0466356132 residue: 0.0960453644 Average number of iter. to solve lin. system: 22.4 Total CPU time : 3161.0 s atom # 3 q point # 3 iter # 18 chi: 1 0.6067574086 residue: 0.9524990118 chi: 2 0.3817417777 residue: 0.4150448971 chi: 3 -0.5998341252 residue: 0.4049159413 chi: 4 0.0219290282 residue: 0.0323786059 chi: 5 0.1548227741 residue: 0.0543225433 chi: 6 -0.0390115262 residue: 0.0076240870 Average number of iter. to solve lin. system: 23.3 Total CPU time : 3307.6 s atom # 3 q point # 3 iter # 19 chi: 1 0.0834166646 residue: 0.5233407440 chi: 2 -0.4495420680 residue: 0.8312838457 chi: 3 -0.0447020118 residue: 0.5551321134 chi: 4 -0.0247798233 residue: 0.0467088515 chi: 5 -0.1018140925 residue: 0.2566368666 chi: 6 -0.0091415317 residue: 0.0298699945 Average number of iter. to solve lin. system: 24.3 Total CPU time : 3459.6 s atom # 3 q point # 3 iter # 20 chi: 1 -1.8972022134 residue: 1.9806188780 chi: 2 0.1918092535 residue: 0.6413513215 chi: 3 0.2503816987 residue: 0.2950837105 chi: 4 -0.1540986624 residue: 0.1293188391 chi: 5 -0.1067174111 residue: 0.0049033186 chi: 6 -0.2581516802 residue: 0.2490101485 Average number of iter. to solve lin. system: 28.3 Total CPU time : 3634.1 s atom # 3 q point # 3 iter # 21 chi: 1 0.3912684658 residue: 2.2884706792 chi: 2 0.1246070330 residue: 0.0672022205 chi: 3 -0.2461738650 residue: 0.4965555637 chi: 4 -0.0013869710 residue: 0.1527116915 chi: 5 -0.0892351570 residue: 0.0174822541 chi: 6 0.0896925655 residue: 0.3478442458 Average number of iter. to solve lin. system: 19.7 Total CPU time : 3763.1 s atom # 3 q point # 3 iter # 22 chi: 1 -1.4653440445 residue: 1.8566125103 chi: 2 -0.1156831236 residue: 0.2402901566 chi: 3 -0.5741480735 residue: 0.3279742085 chi: 4 0.1321861082 residue: 0.1335730791 chi: 5 0.0855438480 residue: 0.1747790051 chi: 6 0.0209212886 residue: 0.0687712769 Average number of iter. to solve lin. system: 27.6 Total CPU time : 3934.3 s atom # 3 q point # 3 iter # 23 chi: 1 -1.1875682223 residue: 0.2777758222 chi: 2 0.9538796216 residue: 1.0695627452 chi: 3 -0.6503362446 residue: 0.0761881711 chi: 4 0.0866966850 residue: 0.0454894232 chi: 5 0.5330979093 residue: 0.4475540613 chi: 6 -0.1727272504 residue: 0.1936485390 Average number of iter. to solve lin. system: 23.8 Total CPU time : 4092.3 s atom # 3 q point # 3 iter # 24 chi: 1 -0.6114227233 residue: 0.5761454990 chi: 2 -0.1301054638 residue: 1.0839850854 chi: 3 -0.2892613331 residue: 0.3610749115 chi: 4 -0.0086989886 residue: 0.0953956736 chi: 5 0.2076285818 residue: 0.3254693275 chi: 6 -0.1469756079 residue: 0.0257516425 Average number of iter. to solve lin. system: 18.6 Total CPU time : 4216.8 s atom # 3 q point # 3 iter # 25 chi: 1 0.4140612725 residue: 1.0254839958 chi: 2 -0.1571504822 residue: 0.0270450184 chi: 3 -0.2238567966 residue: 0.0654045365 chi: 4 -0.0062734647 residue: 0.0024255239 chi: 5 -0.1571164007 residue: 0.3647449825 chi: 6 0.0563540517 residue: 0.2033296596 Average number of iter. to solve lin. system: 25.2 Total CPU time : 4374.1 s atom # 3 q point # 3 iter # 26 chi: 1 -0.0863608042 residue: 0.5004220767 chi: 2 0.2465064529 residue: 0.4036569350 chi: 3 -0.1978474565 residue: 0.0260093401 chi: 4 0.0276127335 residue: 0.0338861981 chi: 5 -0.0375224193 residue: 0.1195939813 chi: 6 0.0331374753 residue: 0.0232165764 Average number of iter. to solve lin. system: 24.0 Total CPU time : 4526.0 s atom # 3 q point # 3 iter # 27 chi: 1 0.7214799056 residue: 0.8078407098 chi: 2 1.6645437076 residue: 1.4180372547 chi: 3 0.0838344035 residue: 0.2816818600 chi: 4 0.3971092101 residue: 0.3694964766 chi: 5 0.5316936405 residue: 0.5692160598 chi: 6 0.3349202294 residue: 0.3017827541 Average number of iter. to solve lin. system: 25.9 Total CPU time : 4687.2 s atom # 3 q point # 3 iter # 28 chi: 1 0.1494052532 residue: 0.5720746524 chi: 2 0.0765286863 residue: 1.5880150213 chi: 3 -0.2990374459 residue: 0.3828718494 chi: 4 -0.0275797341 residue: 0.4246889442 chi: 5 0.0044100782 residue: 0.5272835623 chi: 6 0.0457792034 residue: 0.2891410260 Average number of iter. to solve lin. system: 15.9 Total CPU time : 4798.7 s atom # 3 q point # 3 iter # 29 chi: 1 0.0557439489 residue: 0.0936613043 chi: 2 0.0283809437 residue: 0.0481477426 chi: 3 -0.0807210981 residue: 0.2183163478 chi: 4 0.0669920886 residue: 0.0945718227 chi: 5 -0.1014579052 residue: 0.1058679834 chi: 6 -0.0079788129 residue: 0.0537580163 Average number of iter. to solve lin. system: 27.0 Total CPU time : 4964.7 s atom # 3 q point # 3 iter # 30 chi: 1 -1.2488457660 residue: 1.3045897149 chi: 2 -0.4645042409 residue: 0.4928851845 chi: 3 -0.2137617383 residue: 0.1330406402 chi: 4 0.1144695276 residue: 0.0474774390 chi: 5 -0.0539569671 residue: 0.0475009381 chi: 6 -0.0436194519 residue: 0.0356406390 Average number of iter. to solve lin. system: 23.2 Total CPU time : 5112.0 s atom # 3 q point # 3 iter # 31 chi: 1 -0.5023130206 residue: 0.7465327454 chi: 2 -0.3529153417 residue: 0.1115888992 chi: 3 -0.1450942704 residue: 0.0686674679 chi: 4 0.0282017490 residue: 0.0862677786 chi: 5 0.0305745994 residue: 0.0845315665 chi: 6 -0.1270394007 residue: 0.0834199487 Average number of iter. to solve lin. system: 19.3 Total CPU time : 5238.8 s atom # 3 q point # 3 iter # 32 chi: 1 -0.2240120665 residue: 0.2783009541 chi: 2 0.1413283161 residue: 0.4942436577 chi: 3 -0.2183225938 residue: 0.0732283234 chi: 4 0.0480384781 residue: 0.0198367291 chi: 5 0.0043415232 residue: 0.0262330762 chi: 6 -0.0118700366 residue: 0.1151693640 Average number of iter. to solve lin. system: 22.0 Total CPU time : 5380.3 s atom # 3 q point # 3 iter # 33 chi: 1 -0.1093358902 residue: 0.1146761763 chi: 2 -0.0485965666 residue: 0.1899248826 chi: 3 -0.2160718178 residue: 0.0022507760 chi: 4 0.0272347586 residue: 0.0208037194 chi: 5 0.0057957838 residue: 0.0014542607 chi: 6 -0.0214031914 residue: 0.0095331548 Average number of iter. to solve lin. system: 21.6 Total CPU time : 5520.1 s atom # 3 q point # 3 iter # 34 chi: 1 0.6844492716 residue: 0.7937851619 chi: 2 0.1563748543 residue: 0.2049714209 chi: 3 -0.3747949282 residue: 0.1587231103 chi: 4 -0.0915911801 residue: 0.1188259387 chi: 5 -0.0381662479 residue: 0.0439620318 chi: 6 0.1125598830 residue: 0.1339630744 Average number of iter. to solve lin. system: 28.7 Total CPU time : 5694.4 s atom # 3 q point # 3 iter # 35 chi: 1 0.2265656109 residue: 0.4578836607 chi: 2 0.1638543783 residue: 0.0074795240 chi: 3 -0.2939860371 residue: 0.0808088911 chi: 4 -0.0415959434 residue: 0.0499952367 chi: 5 0.0195410324 residue: 0.0577072803 chi: 6 0.0459140981 residue: 0.0666457849 Average number of iter. to solve lin. system: 21.2 Total CPU time : 5835.7 s atom # 3 q point # 3 iter # 36 chi: 1 0.0175754771 residue: 0.2089901339 chi: 2 0.0266461782 residue: 0.1372082001 chi: 3 -0.2808382985 residue: 0.0131477386 chi: 4 -0.0113912997 residue: 0.0302046437 chi: 5 -0.0037370261 residue: 0.0232780585 chi: 6 0.0374941703 residue: 0.0084199277 Average number of iter. to solve lin. system: 22.6 Total CPU time : 5980.5 s atom # 3 q point # 3 iter # 37 chi: 1 0.3542844062 residue: 0.3367089291 chi: 2 -0.4434557938 residue: 0.4701019720 chi: 3 -0.3585602347 residue: 0.0777219362 chi: 4 -0.1769254437 residue: 0.1655341440 chi: 5 -0.0653549383 residue: 0.0616179122 chi: 6 -0.0387741311 residue: 0.0762683014 Average number of iter. to solve lin. system: 27.6 Total CPU time : 6149.7 s atom # 3 q point # 3 iter # 38 chi: 1 -0.4239293761 residue: 0.7782137823 chi: 2 0.2050940144 residue: 0.6485498083 chi: 3 -0.1737888269 residue: 0.1847714078 chi: 4 0.0462992194 residue: 0.2232246630 chi: 5 0.0310833137 residue: 0.0964382520 chi: 6 -0.0519339294 residue: 0.0131597983 Average number of iter. to solve lin. system: 21.3 Total CPU time : 6287.5 s atom # 3 q point # 3 iter # 39 chi: 1 -0.2935709549 residue: 0.1303584212 chi: 2 -0.3155789943 residue: 0.5206730087 chi: 3 -0.1108047031 residue: 0.0629841238 chi: 4 0.0477824510 residue: 0.0014832317 chi: 5 -0.0012931800 residue: 0.0323764937 chi: 6 -0.1213392411 residue: 0.0694053117 Average number of iter. to solve lin. system: 21.8 Total CPU time : 6426.3 s atom # 3 q point # 3 iter # 40 chi: 1 0.1093299096 residue: 0.4029008644 chi: 2 -0.1795143940 residue: 0.1360646003 chi: 3 -0.1291022277 residue: 0.0182975246 chi: 4 0.0103474937 residue: 0.0374349573 chi: 5 0.0276791621 residue: 0.0289723421 chi: 6 -0.1027050543 residue: 0.0186341868 Average number of iter. to solve lin. system: 21.1 Total CPU time : 6562.7 s atom # 3 q point # 3 iter # 41 chi: 1 0.4900175168 residue: 0.3806876072 chi: 2 0.3197777956 residue: 0.4992921896 chi: 3 -0.2547488272 residue: 0.1256465996 chi: 4 -0.0321638835 residue: 0.0425113772 chi: 5 0.0572936881 residue: 0.0296145260 chi: 6 0.0096465873 residue: 0.1123516416 Average number of iter. to solve lin. system: 22.8 Total CPU time : 6707.6 s atom # 3 q point # 3 iter # 42 chi: 1 1.0926442712 residue: 0.6026267544 chi: 2 0.7366103310 residue: 0.4168325354 chi: 3 -0.8700282203 residue: 0.6152793931 chi: 4 -0.0603111641 residue: 0.0281472806 chi: 5 -0.0981767713 residue: 0.1554704594 chi: 6 0.5963949728 residue: 0.5867483855 Average number of iter. to solve lin. system: 27.0 Total CPU time : 6875.0 s atom # 3 q point # 3 iter # 43 chi: 1 0.5853539045 residue: 0.5072903667 chi: 2 0.0514380480 residue: 0.6851722830 chi: 3 -0.3834328724 residue: 0.4865953479 chi: 4 -0.1137140706 residue: 0.0534029065 chi: 5 -0.0092314882 residue: 0.0889452831 chi: 6 0.0831816107 residue: 0.5132133620 Average number of iter. to solve lin. system: 20.5 Total CPU time : 7007.9 s atom # 3 q point # 3 iter # 44 chi: 1 -1.1900349322 residue: 1.7753888367 chi: 2 1.2102918895 residue: 1.1588538415 chi: 3 -0.3284493886 residue: 0.0549834838 chi: 4 0.1370491210 residue: 0.2507631916 chi: 5 0.0417820067 residue: 0.0510134949 chi: 6 0.1366966696 residue: 0.0535150588 Average number of iter. to solve lin. system: 26.0 Total CPU time : 7169.9 s atom # 3 q point # 3 iter # 45 chi: 1 -6.4148514829 residue: 5.2248165507 chi: 2 -3.1129202673 residue: 4.3232121567 chi: 3 -0.6657609201 residue: 0.3373115314 chi: 4 0.5501676278 residue: 0.4131185068 chi: 5 -0.7946908245 residue: 0.8364728312 chi: 6 0.2898282527 residue: 0.1531315832 Average number of iter. to solve lin. system: 25.9 Total CPU time : 7330.6 s atom # 3 q point # 3 iter # 46 chi: 1 -1.6337774155 residue: 4.7810740675 chi: 2 -0.9335876036 residue: 2.1793326636 chi: 3 0.1033015889 residue: 0.7690625090 chi: 4 0.1721573934 residue: 0.3780102344 chi: 5 -0.0332222667 residue: 0.7614685578 chi: 6 -0.2633154880 residue: 0.5531437408 Average number of iter. to solve lin. system: 18.3 Total CPU time : 7453.4 s atom # 3 q point # 3 iter # 47 chi: 1 -1.0211193401 residue: 0.6126580753 chi: 2 1.2937306495 residue: 2.2273182532 chi: 3 0.3403452769 residue: 0.2370436880 chi: 4 0.3897853564 residue: 0.2176279630 chi: 5 0.3776403917 residue: 0.4108626584 chi: 6 -0.1353822677 residue: 0.1279332203 Average number of iter. to solve lin. system: 23.0 Total CPU time : 7603.4 s atom # 3 q point # 3 iter # 48 chi: 1 -0.2874478880 residue: 0.7336714521 chi: 2 0.1260912277 residue: 1.1676394218 chi: 3 -0.2667980828 residue: 0.6071433598 chi: 4 0.1950835340 residue: 0.1947018224 chi: 5 -0.0367637906 residue: 0.4144041823 chi: 6 0.1328740690 residue: 0.2682563366 Average number of iter. to solve lin. system: 20.9 Total CPU time : 7740.6 s atom # 3 q point # 3 iter # 49 chi: 1 7.0829438465 residue: 7.3703917346 chi: 2 1.7881326436 residue: 1.6620414159 chi: 3 -1.3494250398 residue: 1.0826269569 chi: 4 -0.7448793858 residue: 0.9399629198 chi: 5 -0.0136471814 residue: 0.0231166091 chi: 6 0.6265596963 residue: 0.4936856273 Average number of iter. to solve lin. system: 25.9 Total CPU time : 7900.6 s atom # 3 q point # 3 iter # 50 chi: 1 1.4313694997 residue: 5.6515743469 chi: 2 2.3627164603 residue: 0.5745838167 chi: 3 -0.8704774016 residue: 0.4789476381 chi: 4 -0.1324613949 residue: 0.6124179908 chi: 5 0.0580321031 residue: 0.0716792845 chi: 6 0.5036100506 residue: 0.1229496457 Average number of iter. to solve lin. system: 20.9 Total CPU time : 8035.2 s atom # 3 q point # 3 iter # 51 chi: 1 0.5719272744 residue: 0.8594422253 chi: 2 0.1908934105 residue: 2.1718230498 chi: 3 -0.4748573054 residue: 0.3956200963 chi: 4 -0.1079999364 residue: 0.0244614585 chi: 5 -0.0015476982 residue: 0.0595798013 chi: 6 0.1821589581 residue: 0.3214510925 Average number of iter. to solve lin. system: 21.6 Total CPU time : 8173.9 s atom # 3 q point # 3 iter # 52 chi: 1 -2.8643282728 residue: 3.4362555472 chi: 2 -2.2477892414 residue: 2.4386826519 chi: 3 0.9229907428 residue: 1.3978480482 chi: 4 0.2581030491 residue: 0.3661029855 chi: 5 -0.1009622174 residue: 0.0994145192 chi: 6 -1.1041835429 residue: 1.2863425010 Average number of iter. to solve lin. system: 29.3 Total CPU time : 8352.2 s atom # 3 q point # 3 iter # 53 chi: 1 -0.8246607256 residue: 2.0396675472 chi: 2 0.1438796368 residue: 2.3916688782 chi: 3 0.0936381378 residue: 0.8293526051 chi: 4 0.1806780282 residue: 0.0774250209 chi: 5 0.1123573153 residue: 0.2133195327 chi: 6 -0.1783371208 residue: 0.9258464221 Average number of iter. to solve lin. system: 20.6 Total CPU time : 8485.3 s atom # 3 q point # 3 iter # 54 chi: 1 -1.4188020689 residue: 0.5941413433 chi: 2 -0.7346650466 residue: 0.8785446834 chi: 3 0.0850896263 residue: 0.0085485115 chi: 4 0.2172642717 residue: 0.0365862436 chi: 5 -0.0385796133 residue: 0.1509369286 chi: 6 -0.2092605977 residue: 0.0309234769 Average number of iter. to solve lin. system: 21.5 Total CPU time : 8624.8 s atom # 3 q point # 3 iter # 55 chi: 1 0.0828795311 residue: 1.5016816000 chi: 2 -0.4188205920 residue: 0.3158444546 chi: 3 -0.0101385873 residue: 0.0952282136 chi: 4 0.0203072693 residue: 0.1969570024 chi: 5 0.0432641193 residue: 0.0818437326 chi: 6 -0.1907547914 residue: 0.0185058063 Average number of iter. to solve lin. system: 23.3 Total CPU time : 8771.9 s atom # 3 q point # 3 iter # 56 chi: 1 -0.3265216018 residue: 0.4094011329 chi: 2 2.2330239509 residue: 2.6518445430 chi: 3 -0.2256139828 residue: 0.2154753955 chi: 4 0.1794048683 residue: 0.1590975990 chi: 5 0.1838374722 residue: 0.1405733529 chi: 6 0.1036682337 residue: 0.2944230251 Average number of iter. to solve lin. system: 27.1 Total CPU time : 8939.1 s atom # 3 q point # 3 iter # 57 chi: 1 3.1294168007 residue: 3.4559384025 chi: 2 1.3667474509 residue: 0.8662765001 chi: 3 -1.1312233361 residue: 0.9056093532 chi: 4 -0.3845536739 residue: 0.5639585422 chi: 5 -0.0937396256 residue: 0.2775770978 chi: 6 0.5506185327 residue: 0.4469502990 Average number of iter. to solve lin. system: 22.2 Total CPU time : 9081.0 s atom # 3 q point # 3 iter # 58 chi: 1 1.2449949503 residue: 1.8844218505 chi: 2 0.3150809172 residue: 1.0516665336 chi: 3 -0.6915229335 residue: 0.4397004026 chi: 4 -0.3399069541 residue: 0.0446467199 chi: 5 -0.0560451025 residue: 0.0376945231 chi: 6 0.1502634451 residue: 0.4003550876 Average number of iter. to solve lin. system: 20.9 Total CPU time : 9216.7 s atom # 3 q point # 3 iter # 59 chi: 1 1.3172264778 residue: 0.0722315275 chi: 2 5.7655780788 residue: 5.4504971615 chi: 3 -1.0482505328 residue: 0.3567275993 chi: 4 0.2674592090 residue: 0.6073661631 chi: 5 0.4842292674 residue: 0.5402743699 chi: 6 1.1571710854 residue: 1.0069076403 Average number of iter. to solve lin. system: 25.4 Total CPU time : 9378.4 s atom # 3 q point # 3 iter # 60 chi: 1 -3.2974537228 residue: 4.6146802005 chi: 2 -0.0699641129 residue: 5.8355421917 chi: 3 -1.4745697715 residue: 0.4263192387 chi: 4 0.4149037065 residue: 0.1474444975 chi: 5 -0.7012359842 residue: 1.1854652516 chi: 6 1.0950208579 residue: 0.0621502275 Average number of iter. to solve lin. system: 21.1 Total CPU time : 9521.0 s atom # 3 q point # 3 iter # 61 chi: 1 -7.6882486124 residue: 4.3907948896 chi: 2 -5.8531240050 residue: 5.7831598921 chi: 3 1.9243419478 residue: 3.3989117193 chi: 4 0.7409401449 residue: 0.3260364384 chi: 5 0.0082203505 residue: 0.7094563347 chi: 6 -1.4249083368 residue: 2.5199291947 Average number of iter. to solve lin. system: 24.4 Total CPU time : 9673.8 s atom # 3 q point # 3 iter # 62 chi: 1 -6.0780988605 residue: 1.6101497519 chi: 2 -0.6380070114 residue: 5.2151169937 chi: 3 1.0289467681 residue: 0.8953951797 chi: 4 0.7190387110 residue: 0.0219014339 chi: 5 0.2070507037 residue: 0.1988303532 chi: 6 -0.7086058712 residue: 0.7163024656 Average number of iter. to solve lin. system: 20.3 Total CPU time : 9806.2 s atom # 3 q point # 3 iter # 63 chi: 1 -6.4156939816 residue: 0.3375951211 chi: 2 -4.4578322593 residue: 3.8198252480 chi: 3 2.2383965080 residue: 1.2094497399 chi: 4 0.9290132847 residue: 0.2099745736 chi: 5 0.3563173564 residue: 0.1492666527 chi: 6 -1.3484322278 residue: 0.6398263567 Average number of iter. to solve lin. system: 22.5 Total CPU time : 9950.2 s atom # 3 q point # 3 iter # 64 chi: 1 48.3989426877 residue: 54.8146366694 chi: 2 2.4436891931 residue: 6.9015214525 chi: 3 -5.0050973688 residue: 7.2434938768 chi: 4 -5.3822003936 residue: 6.3112136783 chi: 5 -0.5317016405 residue: 0.8880189969 chi: 6 0.8159100854 residue: 2.1643423133 Average number of iter. to solve lin. system: 30.1 Total CPU time : 10131.8 s atom # 3 q point # 3 iter # 65 chi: 1 19.5707776139 residue: 28.8281650739 chi: 2 21.2598719612 residue: 18.8161827681 chi: 3 -1.5806012067 residue: 3.4244961622 chi: 4 0.4829534339 residue: 5.8651538275 chi: 5 2.9017102836 residue: 3.4334119242 chi: 6 3.2639495016 residue: 2.4480394162 Average number of iter. to solve lin. system: 20.6 Total CPU time : 10266.4 s atom # 3 q point # 3 iter # 66 chi: 1 12.3181002569 residue: 7.2526773569 chi: 2 5.1166010928 residue: 16.1432708685 chi: 3 -4.6943105637 residue: 3.1137093570 chi: 4 -0.6139741008 residue: 1.0969275347 chi: 5 -0.9971558589 residue: 3.8988661425 chi: 6 3.4111231917 residue: 0.1471736901 Average number of iter. to solve lin. system: 19.8 Total CPU time : 10394.9 s atom # 3 q point # 3 iter # 67 chi: 1 17.8676898666 residue: 5.5495896097 chi: 2 2.1106026343 residue: 3.0059984585 chi: 3 -4.1570270904 residue: 0.5372834733 chi: 4 -2.0597814063 residue: 1.4458073055 chi: 5 -0.8753092840 residue: 0.1218465749 chi: 6 1.9118236350 residue: 1.4992995567 Average number of iter. to solve lin. system: 19.2 Total CPU time : 10522.2 s atom # 3 q point # 3 iter # 68 chi: 1 13.7546344407 residue: 4.1130554259 chi: 2 39.4141263326 residue: 37.3035236983 chi: 3 -5.7358326091 residue: 1.5788055186 chi: 4 -0.6565763240 residue: 1.4032050823 chi: 5 1.4868989437 residue: 2.3622082277 chi: 6 3.6101600174 residue: 1.6983363823 Average number of iter. to solve lin. system: 26.1 Total CPU time : 10685.4 s atom # 3 q point # 3 iter # 69 chi: 1 -67.3504601972 residue: 81.1050946379 chi: 2 -33.0324176372 residue: 72.4465439699 chi: 3 13.3822348378 residue: 19.1180674469 chi: 4 3.6742992787 residue: 4.3308756027 chi: 5 1.5631414262 residue: 0.0762424825 chi: 6 -9.2919688982 residue: 12.9021289156 Average number of iter. to solve lin. system: 24.6 Total CPU time : 10839.8 s atom # 3 q point # 3 iter # 70 chi: 1 -12.7655347180 residue: 54.5849254791 chi: 2 -10.7417884064 residue: 22.2906292308 chi: 3 4.8041581085 residue: 8.5780767293 chi: 4 0.9680278102 residue: 2.7062714685 chi: 5 0.3304698667 residue: 1.2326715595 chi: 6 -3.6468186515 residue: 5.6451502468 Average number of iter. to solve lin. system: 22.3 Total CPU time : 10981.2 s atom # 3 q point # 3 iter # 71 chi: 1 -19.3223819998 residue: 6.5568472817 chi: 2 9.2301945093 residue: 19.9719829157 chi: 3 4.8028170333 residue: 0.0013410752 chi: 4 4.0597550463 residue: 3.0917272361 chi: 5 2.8785169569 residue: 2.5480470902 chi: 6 -0.3951738399 residue: 3.2516448116 Average number of iter. to solve lin. system: 22.3 Total CPU time : 11125.4 s atom # 3 q point # 3 iter # 72 chi: 1 -33.4666739182 residue: 14.1442919184 chi: 2 0.1679400605 residue: 9.0622544488 chi: 3 -5.8914467535 residue: 10.6942637868 chi: 4 4.7696960801 residue: 0.7099410339 chi: 5 -2.9884932375 residue: 5.8670101943 chi: 6 6.8655276628 residue: 7.2607015027 Average number of iter. to solve lin. system: 22.6 Total CPU time : 11276.3 s atom # 3 q point # 3 iter # 73 chi: 1 37.4101225641 residue: 70.8767964823 chi: 2 12.7590664179 residue: 12.5911263573 chi: 3 -9.5177804372 residue: 3.6263336836 chi: 4 -4.1080093540 residue: 8.8777054341 chi: 5 -0.3044472601 residue: 2.6840459773 chi: 6 5.2019557728 residue: 1.6635718900 Average number of iter. to solve lin. system: 23.2 Total CPU time : 11422.9 s atom # 3 q point # 3 iter # 74 chi: 1 3.7554830464 residue: 33.6546395177 chi: 2 26.2936941632 residue: 13.5346277454 chi: 3 -2.6569949181 residue: 6.8607855191 chi: 4 0.2761902148 residue: 4.3841995688 chi: 5 0.9810533433 residue: 1.2855006035 chi: 6 1.8877690567 residue: 3.3141867162 Average number of iter. to solve lin. system: 22.6 Total CPU time : 11567.3 s atom # 3 q point # 3 iter # 75 chi: 1 9.2918065896 residue: 5.5363235432 chi: 2 4.1380246233 residue: 22.1556695400 chi: 3 -2.6015286275 residue: 0.0554662906 chi: 4 -0.7074305013 residue: 0.9836207162 chi: 5 -0.9099491388 residue: 1.8910024821 chi: 6 1.3871779908 residue: 0.5005910658 Average number of iter. to solve lin. system: 20.5 Total CPU time : 11699.8 s atom # 3 q point # 3 iter # 76 chi: 1 -20.4226846099 residue: 29.7144911995 chi: 2 -10.6560852284 residue: 14.7941098517 chi: 3 1.8693691496 residue: 4.4708977772 chi: 4 -0.3620012900 residue: 0.3454292113 chi: 5 3.0299668254 residue: 3.9399159642 chi: 6 -2.0999386381 residue: 3.4871166289 Average number of iter. to solve lin. system: 26.7 Total CPU time : 11864.7 s atom # 3 q point # 3 iter # 77 chi: 1 -17.1793370615 residue: 3.2433475484 chi: 2 -1.9255658472 residue: 8.7305193813 chi: 3 4.6108542106 residue: 2.7414850610 chi: 4 2.4485082844 residue: 2.8105095745 chi: 5 1.3700459887 residue: 1.6599208367 chi: 6 -1.6970496740 residue: 0.4028889641 Average number of iter. to solve lin. system: 20.7 Total CPU time : 11997.7 s atom # 3 q point # 3 iter # 78 chi: 1 -15.4434473292 residue: 1.7358897324 chi: 2 -9.6230830618 residue: 7.6975172146 chi: 3 2.3577869325 residue: 2.2530672782 chi: 4 0.3269060595 residue: 2.1216022250 chi: 5 1.2924233131 residue: 0.0776226757 chi: 6 -2.0260440379 residue: 0.3289943639 Average number of iter. to solve lin. system: 19.9 Total CPU time : 12127.6 s atom # 3 q point # 3 iter # 79 chi: 1 -1.7748851630 residue: 13.6685621662 chi: 2 -3.0885326218 residue: 6.5345504400 chi: 3 0.9912114118 residue: 1.3665755207 chi: 4 -0.3645097033 residue: 0.6914157628 chi: 5 0.8588053280 residue: 0.4336179850 chi: 6 -1.2858146003 residue: 0.7402294376 Average number of iter. to solve lin. system: 21.5 Total CPU time : 12266.0 s atom # 3 q point # 3 iter # 80 chi: 1 -4.1340701102 residue: 2.3591849472 chi: 2 0.3086888924 residue: 3.3972215142 chi: 3 -0.3130019878 residue: 1.3042133996 chi: 4 -0.0249695181 residue: 0.3395401852 chi: 5 0.9303488436 residue: 0.0715435156 chi: 6 -0.1257378045 residue: 1.1600767958 Average number of iter. to solve lin. system: 21.5 Total CPU time : 12403.6 s atom # 3 q point # 3 iter # 81 chi: 1 19.9528496664 residue: 24.0869197766 chi: 2 -5.9968092866 residue: 6.3054981790 chi: 3 -3.7209573036 residue: 3.4079553158 chi: 4 -1.2037479656 residue: 1.1787784475 chi: 5 -0.4446623108 residue: 1.3750111544 chi: 6 3.1065951076 residue: 3.2323329121 Average number of iter. to solve lin. system: 28.7 Total CPU time : 12579.3 s atom # 3 q point # 3 iter # 82 chi: 1 1.5785948374 residue: 18.3742548291 chi: 2 -0.2516936326 residue: 5.7451156540 chi: 3 2.7031979837 residue: 6.4241552873 chi: 4 1.4020378711 residue: 2.6057858367 chi: 5 -2.7483451853 residue: 2.3036828745 chi: 6 -0.8189895174 residue: 3.9255846250 Average number of iter. to solve lin. system: 21.2 Total CPU time : 12715.3 s atom # 3 q point # 3 iter # 83 chi: 1 7.5957077779 residue: 6.0171129405 chi: 2 2.4257153885 residue: 2.6774090211 chi: 3 -1.5365836034 residue: 4.2397815870 chi: 4 -0.2517553191 residue: 1.6537931902 chi: 5 -0.9466506673 residue: 1.8016945180 chi: 6 0.8171319296 residue: 1.6361214470 Average number of iter. to solve lin. system: 22.4 Total CPU time : 12858.1 s atom # 3 q point # 3 iter # 84 chi: 1 2.8693026568 residue: 4.7264051211 chi: 2 0.5711672231 residue: 1.8545481654 chi: 3 -0.6636912359 residue: 0.8728923675 chi: 4 0.1267253275 residue: 0.3784806466 chi: 5 -1.1529005494 residue: 0.2062498821 chi: 6 0.4649356898 residue: 0.3521962398 Average number of iter. to solve lin. system: 20.7 Total CPU time : 12994.7 s atom # 3 q point # 3 iter # 85 chi: 1 -1.8283531885 residue: 4.6976558452 chi: 2 -8.1734114051 residue: 8.7445786282 chi: 3 1.8492318491 residue: 2.5129230850 chi: 4 -0.8701435771 residue: 0.9968689046 chi: 5 0.3399770613 residue: 1.4928776107 chi: 6 -2.1525643378 residue: 2.6175000276 Average number of iter. to solve lin. system: 27.7 Total CPU time : 13167.2 s atom # 3 q point # 3 iter # 86 chi: 1 -22.5639645254 residue: 20.7356113370 chi: 2 -2.7455721885 residue: 5.4278392166 chi: 3 2.9393475442 residue: 1.0901156951 chi: 4 1.2159993218 residue: 2.0861428988 chi: 5 3.1906044521 residue: 2.8506273908 chi: 6 -1.5499282120 residue: 0.6026361258 Average number of iter. to solve lin. system: 22.2 Total CPU time : 13308.9 s atom # 3 q point # 3 iter # 87 chi: 1 -6.0478400941 residue: 16.5161244313 chi: 2 -3.2220628608 residue: 0.4764906723 chi: 3 -1.1360554034 residue: 4.0754029476 chi: 4 -0.5966921961 residue: 1.8126915179 chi: 5 1.2825461247 residue: 1.9080583274 chi: 6 -0.2029015530 residue: 1.3470266590 Average number of iter. to solve lin. system: 20.8 Total CPU time : 13443.9 s atom # 3 q point # 3 iter # 88 chi: 1 -8.2768576194 residue: 2.2290175252 chi: 2 -1.3471855738 residue: 1.8748772871 chi: 3 1.6542387272 residue: 2.7902941306 chi: 4 0.3362351957 residue: 0.9329273919 chi: 5 0.0153273760 residue: 1.2672187487 chi: 6 -1.2874759016 residue: 1.0845743487 Average number of iter. to solve lin. system: 23.2 Total CPU time : 13590.4 s atom # 3 q point # 3 iter # 89 chi: 1 -5.8791827429 residue: 2.3976748765 chi: 2 0.6882030426 residue: 2.0353886163 chi: 3 0.0992277088 residue: 1.5550110183 chi: 4 -0.7488564599 residue: 1.0850916556 chi: 5 4.4415909517 residue: 4.4262635758 chi: 6 -1.0060103998 residue: 0.2814655019 Average number of iter. to solve lin. system: 23.1 Total CPU time : 13737.7 s atom # 3 q point # 3 iter # 90 chi: 1 15.9529341812 residue: 21.8321169241 chi: 2 9.2458621699 residue: 8.5576591273 chi: 3 8.7651167770 residue: 8.6658890681 chi: 4 5.1499717688 residue: 5.8988282287 chi: 5 -6.7087866732 residue: 11.1503776249 chi: 6 0.3064505715 residue: 1.3124609713 Average number of iter. to solve lin. system: 26.8 Total CPU time : 13901.7 s atom # 3 q point # 3 iter # 91 chi: 1 19.7125517205 residue: 3.7596175393 chi: 2 5.3620756685 residue: 3.8837865014 chi: 3 -0.8960320928 residue: 9.6611488698 chi: 4 -0.0662983743 residue: 5.2162701431 chi: 5 -2.8022274424 residue: 3.9065592308 chi: 6 0.9255259863 residue: 0.6190754148 Average number of iter. to solve lin. system: 21.1 Total CPU time : 14037.7 s atom # 3 q point # 3 iter # 92 chi: 1 5.3802018048 residue: 14.3323499158 chi: 2 4.8727127879 residue: 0.4893628806 chi: 3 -0.6395509275 residue: 0.2564811653 chi: 4 0.6220332434 residue: 0.6883316177 chi: 5 -1.3310257613 residue: 1.4712016811 chi: 6 0.9592252463 residue: 0.0336992600 Average number of iter. to solve lin. system: 20.8 Total CPU time : 14171.6 s atom # 3 q point # 3 iter # 93 chi: 1 -7.6655574936 residue: 13.0457592983 chi: 2 -40.2873500292 residue: 45.1600628171 chi: 3 -0.5618790682 residue: 0.0776718592 chi: 4 -2.4539584460 residue: 3.0759916894 chi: 5 -2.6646118560 residue: 1.3335860947 chi: 6 -1.8170045856 residue: 2.7762298320 Average number of iter. to solve lin. system: 28.3 Total CPU time : 14345.1 s atom # 3 q point # 3 iter # 94 chi: 1 -35.7474554404 residue: 28.0818979469 chi: 2 -19.8330325740 residue: 20.4543174552 chi: 3 4.3476286436 residue: 4.9095077119 chi: 4 -0.6723364585 residue: 1.7816219875 chi: 5 1.2736308856 residue: 3.9382427415 chi: 6 -4.8494106131 residue: 3.0324060275 Average number of iter. to solve lin. system: 21.5 Total CPU time : 14483.2 s atom # 3 q point # 3 iter # 95 chi: 1 -17.2302517073 residue: 18.5172037331 chi: 2 -7.9582719997 residue: 11.8747605743 chi: 3 2.2564336377 residue: 2.0911950060 chi: 4 -0.4453109099 residue: 0.2270255486 chi: 5 3.4904325284 residue: 2.2168016428 chi: 6 -2.2957730869 residue: 2.5536375262 Average number of iter. to solve lin. system: 19.5 Total CPU time : 14611.6 s atom # 3 q point # 3 iter # 96 chi: 1 -9.4051204011 residue: 7.8251313062 chi: 2 -4.5004999208 residue: 3.4577720789 chi: 3 -1.2376267935 residue: 3.4940604312 chi: 4 -0.6817653477 residue: 0.2364544379 chi: 5 2.9375724778 residue: 0.5528600506 chi: 6 -0.3131592255 residue: 1.9826138614 Average number of iter. to solve lin. system: 19.6 Total CPU time : 14740.9 s atom # 3 q point # 3 iter # 97 chi: 1 7.7868067255 residue: 17.1919271267 chi: 2 -9.5674476803 residue: 5.0669477596 chi: 3 1.0756024362 residue: 2.3132292297 chi: 4 -2.9940694369 residue: 2.3123040892 chi: 5 2.3976594923 residue: 0.5399129854 chi: 6 -3.2193611553 residue: 2.9062019298 Average number of iter. to solve lin. system: 23.6 Total CPU time : 14896.6 s atom # 3 q point # 3 iter # 98 chi: 1 21.5790415840 residue: 13.7922348585 chi: 2 13.7518106376 residue: 23.3192583179 chi: 3 7.8612157267 residue: 6.7856132906 chi: 4 3.7433337335 residue: 6.7374031704 chi: 5 -9.7774111565 residue: 12.1750706488 chi: 6 -0.3519672596 residue: 2.8673938957 Average number of iter. to solve lin. system: 25.8 Total CPU time : 15056.0 s atom # 3 q point # 3 iter # 99 chi: 1 22.5853256266 residue: 1.0062840426 chi: 2 17.2350619470 residue: 3.4832513094 chi: 3 -4.1578679057 residue: 12.0190836325 chi: 4 0.2894167970 residue: 3.4539169364 chi: 5 -1.4018716318 residue: 8.3755395247 chi: 6 2.8945373564 residue: 3.2465046160 Average number of iter. to solve lin. system: 22.4 Total CPU time : 15199.0 s atom # 3 q point # 3 iter # 100 chi: 1 17.8246426824 residue: 4.7606829443 chi: 2 3.2813162779 residue: 13.9537456691 chi: 3 -2.0605074537 residue: 2.0973604520 chi: 4 -0.0710816859 residue: 0.3604984829 chi: 5 -3.1447120586 residue: 1.7428404267 chi: 6 1.5210602469 residue: 1.3734771095 Average number of iter. to solve lin. system: 21.1 Total CPU time : 15333.8 s Convergence has not been reached after 100 iterations! The best overall accuracy which was reached : diff = 0.1395939287 iter = 11 Stopping... init_run : 10.85s CPU 11.50s WALL ( 1 calls) electrons : 265.97s CPU 280.96s WALL ( 1 calls) Called by init_run: wfcinit : 5.76s CPU 5.89s WALL ( 1 calls) wfcinit:atom : 0.24s CPU 0.25s WALL ( 72 calls) wfcinit:wfcr : 16.86s CPU 18.10s WALL ( 72 calls) potinit : 1.34s CPU 1.41s WALL ( 1 calls) hinit0 : 2.49s CPU 2.53s WALL ( 1 calls) Called by electrons: c_bands : 265.97s CPU 280.93s WALL ( 1 calls) v_of_rho : 0.66s CPU 0.68s WALL ( 3 calls) v_h : 0.01s CPU 0.01s WALL ( 3 calls) v_xc : 0.65s CPU 0.66s WALL ( 3 calls) newd : 3.05s CPU 4.09s WALL ( 3 calls) PAW_pot : 3.22s CPU 3.33s WALL ( 3 calls) Called by c_bands: init_us_2 : 13.84s CPU 17.59s WALL ( 3852 calls) cegterg : 246.35s CPU 259.61s WALL ( 218 calls) Called by sum_band: Called by *egterg: h_psi : 8138.03s CPU 8916.69s WALL ( 254846 calls) s_psi : 1894.31s CPU 1901.55s WALL ( 509432 calls) g_psi : 0.99s CPU 1.00s WALL ( 3714 calls) cdiaghg : 35.58s CPU 36.43s WALL ( 3786 calls) cegterg:over : 18.85s CPU 18.93s WALL ( 3714 calls) cegterg:upda : 18.92s CPU 19.14s WALL ( 3714 calls) cegterg:last : 9.25s CPU 9.35s WALL ( 528 calls) cdiaghg:chol : 3.90s CPU 3.98s WALL ( 3786 calls) cdiaghg:inve : 1.77s CPU 1.82s WALL ( 3786 calls) cdiaghg:para : 3.04s CPU 3.17s WALL ( 7572 calls) Called by h_psi: h_psi:pot : 7626.62s CPU 8386.31s WALL ( 254846 calls) h_psi:calbec : 880.54s CPU 937.32s WALL ( 254846 calls) vloc_psi : 5813.83s CPU 6509.93s WALL ( 254846 calls) add_vuspsi : 929.83s CPU 937.43s WALL ( 254846 calls) vhpsi : 447.98s CPU 451.29s WALL ( 254846 calls) General routines calbec : 2093.23s CPU 2171.59s WALL ( 767914 calls) fft : 12.19s CPU 13.04s WALL ( 2977 calls) ffts : 0.49s CPU 0.55s WALL ( 404 calls) fftw : 5783.19s CPU 6469.79s WALL (10352088 calls) interpolate : 1.91s CPU 2.16s WALL ( 404 calls) davcio : 153.26s CPU 211.90s WALL ( 284876 calls) Parallel routines fft_scatt_xy : 551.82s CPU 617.79s WALL (10355469 calls) fft_scatt_yz : 2744.22s CPU 3077.44s WALL (10355469 calls) Hubbard U routines vhpsi : 447.98s CPU 451.29s WALL ( 254846 calls) PAW routines PAW_pot : 3.22s CPU 3.33s WALL ( 3 calls) init_vloc : 2.92s CPU 2.92s WALL ( 3 calls) init_us_1 : 1.26s CPU 1.39s WALL ( 3 calls) newd : 3.05s CPU 4.09s WALL ( 3 calls) add_vuspsi : 929.83s CPU 937.43s WALL ( 254846 calls) PRINTING TIMING FROM HP ROUTINES: hp_setup_q : 0.91s CPU 0.93s WALL ( 1 calls) hp_init_q : 6.88s CPU 7.10s WALL ( 1 calls) hp_solve_lin : 14076.90s CPU 15007.49s WALL ( 1 calls) hp_dvpsi_per : 3.73s CPU 4.68s WALL ( 3600 calls) hp_dnsq : 54.10s CPU 63.79s WALL ( 100 calls) hp_symdnsq : 0.04s CPU 0.04s WALL ( 100 calls) hp_vpsifft : 231.72s CPU 259.00s WALL ( 3564 calls) hp_run_nscf : 278.57s CPU 296.97s WALL ( 1 calls) hp_psymdvscf : 34.69s CPU 38.34s WALL ( 100 calls) PRINTING TIMING FROM LR MODULE: ortho : 77.61s CPU 78.75s WALL ( 3600 calls) cgsolve : 12111.82s CPU 12938.09s WALL ( 3600 calls) ch_psi : 11662.65s CPU 12485.16s WALL ( 250842 calls) incdrhoscf : 273.35s CPU 300.95s WALL ( 3600 calls) dv_of_drho : 13.92s CPU 14.79s WALL ( 100 calls) mix_pot : 2.89s CPU 7.07s WALL ( 100 calls) setup_dgc : 0.69s CPU 0.70s WALL ( 1 calls) setup_dmuxc : 0.21s CPU 0.21s WALL ( 1 calls) setup_nbnd_o : 0.00s CPU 0.01s WALL ( 1 calls) lr_orthoUwfc : 6.16s CPU 6.32s WALL ( 1 calls) cft_wave : 215.60s CPU 240.74s WALL ( 373428 calls) USPP ROUTINES: newdq : 181.19s CPU 181.56s WALL ( 100 calls) adddvscf : 112.86s CPU 113.50s WALL ( 3564 calls) addusdbec : 28.33s CPU 29.66s WALL ( 3600 calls) HP : 3h59m CPU 4h15m WALL This run was terminated on: 13: 4: 9 16Sep2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpiexec detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[50172,1],17] Exit code: 1 --------------------------------------------------------------------------