Program HP v.6.4.1 starts on 21Nov2019 at 18: 2:29 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 20 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 20 =--------------------------------------------------------------------------= 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/CrI3-ml.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBESOL ( 1 4 10 8 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized file Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized file I.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 184 93 25 33286 11769 1693 Max 185 94 27 33297 11774 1704 Sum 3691 1867 511 665843 235421 33945 negative rho (up, down): 2.548E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- bravais-lattice index = 0 lattice parameter (alat) = 12.9767 (a.u.) unit-cell volume = 6889.7205 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 kinetic-energy cut-off = 40.00 (Ry) charge density cut-off = 320.00 (Ry) conv. thresh. for NSCF = 1.0E-11 conv. thresh. for chi = 1.0E-05 Input Hubbard parameters (in eV): U ( 1) = 1.00000E-08 U ( 2) = 1.00000E-08 celldm(1) = 12.97675 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) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 3.6406 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5773 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.2747 ) Atoms inside the unit cell (Cartesian axes): site n. atom mass positions (alat units) 1 Cr1 51.9960 tau( 1) = ( 0.00000 0.00000 1.81933 ) 2 Cr2 51.9960 tau( 2) = ( 0.50000 0.28868 1.82127 ) 3 I 126.9045 tau( 3) = ( 0.32565 0.01538 1.59253 ) 4 I 126.9045 tau( 4) = ( 0.82386 0.27433 1.59253 ) 5 I 126.9045 tau( 5) = ( 0.35050 0.57631 1.59253 ) 6 I 126.9045 tau( 6) = ( 0.67615 0.01434 2.04807 ) 7 I 126.9045 tau( 7) = ( 0.17435 0.27329 2.04807 ) 8 I 126.9045 tau( 8) = ( 0.64951 0.57839 2.04807 ) Atom which will be perturbed: 1 Cr1 51.9960 tau( 1) = ( 0.00000 0.00000 1.81933 ) ===================================================================== PERTURBED ATOM # 1 site n. atom mass positions (alat units) 1 Cr1 51.9960 tau( 1) = ( 0.00000 0.00000 1.81933 ) ===================================================================== The perturbed atom has a type which is unique! The grid of q-points ( 3, 3, 1) ( 3 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 0.111111111 2 0.000000000 0.384899950 0.000000000 0.666666667 3 0.333333333 0.577349924 0.000000000 0.222222222 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: Number of symmetries in the small group of q, nsymq = 3 + the symmetry q -> -q+G 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660249 0.0000000 ) ( 0.8660259 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660249 0.0000000 ) ( -0.8660259 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) This transformation sends q -> -q+G isym = 4 identity cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff = 1364.9668 ( 33288 G-vectors) FFT grid: ( 75, 75,270) G cutoff = 682.4834 ( 11772 G-vectors) smooth grid: ( 54, 54,192) Number of k (and k+q if q/=0) points = 12 mv smearing, width (Ry) = 0.0100 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k ( 2) = ( 0.0000000 0.1443375 0.0000000), wk = 0.1875000 k ( 3) = ( 0.0000000 0.2886750 0.0000000), wk = 0.1875000 k ( 4) = ( 0.0000000 0.4330124 0.0000000), wk = 0.1875000 k ( 5) = ( 0.0000000 -0.5773499 0.0000000), wk = 0.0937500 k ( 6) = ( 0.1250000 0.2165062 0.0000000), wk = 0.1875000 k ( 7) = ( 0.1250000 0.3608437 0.0000000), wk = 0.1875000 k ( 8) = ( 0.1250000 0.5051812 0.0000000), wk = 0.1875000 k ( 9) = ( 0.2500000 0.4330124 0.0000000), wk = 0.1875000 k ( 10) = ( 0.2500000 0.5773499 0.0000000), wk = 0.1875000 k ( 11) = ( 0.1250000 -0.3608437 0.0000000), wk = 0.1875000 k ( 12) = ( 0.1250000 -0.5051812 0.0000000), wk = 0.1875000 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k ( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.1875000 k ( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1875000 k ( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.1875000 k ( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0937500 k ( 6) = ( 0.1250000 0.1250000 0.0000000), wk = 0.1875000 k ( 7) = ( 0.1250000 0.2500000 0.0000000), wk = 0.1875000 k ( 8) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1875000 k ( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1875000 k ( 10) = ( 0.2500000 0.3750000 0.0000000), wk = 0.1875000 k ( 11) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.1875000 k ( 12) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.1875000 Atomic wfc used for the DFT+U projector are NOT orthogonalized Total time spent up to now is: HP : 3.84s CPU 9.78s WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 1 q point # 1 iter # 1 Fermi energy shift (Ry) = 0.4014E+00 -0.2189E-08 chi: 1 -6.5699178883 chi: 2 5.6975747403 Average number of iter. to solve lin. system: 67.8 Total CPU time : 58.1 s atom # 1 q point # 1 iter # 2 Fermi energy shift (Ry) = -0.1039E+01 -0.1550E-07 chi: 1 318.1682308426 residue: 324.7381487309 chi: 2 ************** residue: 322.1966989650 Average number of iter. to solve lin. system: 29.3 Total CPU time : 81.0 s atom # 1 q point # 1 iter # 3 Fermi energy shift (Ry) = -0.9632E+00 -0.1204E-05 chi: 1 -1.1078480818 residue: 319.2760789244 chi: 2 2.6447135401 residue: 319.1438377648 Average number of iter. to solve lin. system: 20.6 Total CPU time : 98.5 s atom # 1 q point # 1 iter # 4 Fermi energy shift (Ry) = 0.2486E+01 -0.9574E-08 chi: 1 -2.1607538779 residue: 1.0529057962 chi: 2 -2.2742778886 residue: 4.9189914287 Average number of iter. to solve lin. system: 27.7 Total CPU time : 120.2 s atom # 1 q point # 1 iter # 5 Fermi energy shift (Ry) = 0.3396E-01 0.1958E-09 chi: 1 -0.2004146544 residue: 1.9603392236 chi: 2 0.0163184674 residue: 2.2905963561 Average number of iter. to solve lin. system: 25.2 Total CPU time : 140.4 s atom # 1 q point # 1 iter # 6 Fermi energy shift (Ry) = 0.3547E-01 0.9445E-11 chi: 1 -0.2031558550 residue: 0.0027412006 chi: 2 0.0194192875 residue: 0.0031008201 Average number of iter. to solve lin. system: 25.8 Total CPU time : 160.9 s atom # 1 q point # 1 iter # 7 Fermi energy shift (Ry) = 0.3778E-01 0.1552E-10 chi: 1 -0.1964045277 residue: 0.0067513273 chi: 2 0.0087241418 residue: 0.0106951458 Average number of iter. to solve lin. system: 24.2 Total CPU time : 180.4 s atom # 1 q point # 1 iter # 8 Fermi energy shift (Ry) = 0.3823E-01 -0.1497E-09 chi: 1 -0.1881816544 residue: 0.0082228733 chi: 2 0.0001348770 residue: 0.0085892647 Average number of iter. to solve lin. system: 24.2 Total CPU time : 199.8 s atom # 1 q point # 1 iter # 9 Fermi energy shift (Ry) = 0.3735E-01 -0.3894E-10 chi: 1 -0.1870229868 residue: 0.0011586676 chi: 2 0.0007064694 residue: 0.0005715923 Average number of iter. to solve lin. system: 28.0 Total CPU time : 221.6 s atom # 1 q point # 1 iter # 10 Fermi energy shift (Ry) = 0.3711E-01 -0.3376E-10 chi: 1 -0.1869524428 residue: 0.0000705440 chi: 2 0.0007498347 residue: 0.0000433653 Average number of iter. to solve lin. system: 25.3 Total CPU time : 241.9 s atom # 1 q point # 1 iter # 11 Fermi energy shift (Ry) = 0.3679E-01 -0.3062E-10 chi: 1 -0.1847248713 residue: 0.0022275715 chi: 2 -0.0010447930 residue: 0.0017946277 Average number of iter. to solve lin. system: 26.9 Total CPU time : 263.1 s atom # 1 q point # 1 iter # 12 Fermi energy shift (Ry) = 0.3684E-01 -0.2901E-10 chi: 1 -0.1857057411 residue: 0.0009808698 chi: 2 -0.0001488909 residue: 0.0008959021 Average number of iter. to solve lin. system: 19.8 Total CPU time : 280.0 s atom # 1 q point # 1 iter # 13 Fermi energy shift (Ry) = 0.3696E-01 -0.4280E-10 chi: 1 -0.1862622132 residue: 0.0005564721 chi: 2 0.0002005136 residue: 0.0003494045 Average number of iter. to solve lin. system: 24.1 Total CPU time : 299.4 s atom # 1 q point # 1 iter # 14 Fermi energy shift (Ry) = 0.3688E-01 -0.3495E-10 chi: 1 -0.1864971006 residue: 0.0002348874 chi: 2 0.0005642994 residue: 0.0003637858 Average number of iter. to solve lin. system: 25.8 Total CPU time : 319.8 s atom # 1 q point # 1 iter # 15 Fermi energy shift (Ry) = 0.3690E-01 -0.3426E-10 chi: 1 -0.1864354339 residue: 0.0000616667 chi: 2 0.0004878325 residue: 0.0000764669 Average number of iter. to solve lin. system: 23.3 Total CPU time : 338.9 s atom # 1 q point # 1 iter # 16 Fermi energy shift (Ry) = 0.3691E-01 -0.3432E-10 chi: 1 -0.1864887940 residue: 0.0000533601 chi: 2 0.0005363666 residue: 0.0000485341 Average number of iter. to solve lin. system: 27.7 Total CPU time : 360.6 s atom # 1 q point # 1 iter # 17 Fermi energy shift (Ry) = 0.3692E-01 -0.3392E-10 chi: 1 -0.1864619009 residue: 0.0000268931 chi: 2 0.0004923723 residue: 0.0000439942 Average number of iter. to solve lin. system: 24.2 Total CPU time : 380.2 s atom # 1 q point # 1 iter # 18 Fermi energy shift (Ry) = 0.3692E-01 -0.3432E-10 chi: 1 -0.1864365826 residue: 0.0000253183 chi: 2 0.0004761918 residue: 0.0000161805 Average number of iter. to solve lin. system: 25.8 Total CPU time : 400.7 s atom # 1 q point # 1 iter # 19 Fermi energy shift (Ry) = 0.3692E-01 -0.3437E-10 chi: 1 -0.1864583535 residue: 0.0000217709 chi: 2 0.0004945124 residue: 0.0000183206 Average number of iter. to solve lin. system: 25.7 Total CPU time : 420.9 s atom # 1 q point # 1 iter # 20 Fermi energy shift (Ry) = 0.3692E-01 -0.3428E-10 chi: 1 -0.1864482183 residue: 0.0000101353 chi: 2 0.0004814110 residue: 0.0000131014 Average number of iter. to solve lin. system: 23.7 Total CPU time : 440.0 s atom # 1 q point # 1 iter # 21 Fermi energy shift (Ry) = 0.3692E-01 -0.3434E-10 chi: 1 -0.1864491118 residue: 0.0000008936 chi: 2 0.0004834003 residue: 0.0000019893 Average number of iter. to solve lin. system: 25.9 Total CPU time : 460.6 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= =-------------------------------------------------------------= Calculation for q # 2 = ( 0.0000000 0.3848999 0.0000000 ) =-------------------------------------------------------------= Performing NSCF calculation at all points k and k+q... Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 184 93 27 33286 11769 1827 Max 185 94 28 33297 11774 1833 Sum 3691 1867 547 665843 235421 36589 bravais-lattice index = 0 lattice parameter (alat) = 12.9767 a.u. unit-cell volume = 6889.7205 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBESOL ( 1 4 10 8 0 0) celldm(1)= 12.976749 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866026 0.000000 ) a(3) = ( 0.000000 0.000000 3.640600 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154700 0.000000 ) b(3) = ( 0.000000 0.000000 0.274680 ) PseudoPot. # 1 for Cr read from file: ./pseudo/Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 33e8a58bc91ed1509d284fef2910ff75 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1183 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 PseudoPot. # 2 for Cr read from file: ./pseudo/Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 33e8a58bc91ed1509d284fef2910ff75 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1183 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 PseudoPot. # 3 for I read from file: ./pseudo/I.pbesol-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 6038403ff9b03366b27f71806436e734 Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1247 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 Cr1 14.00 51.99600 Cr( 1.00) Cr2 14.00 51.99600 Cr( 1.00) I 7.00 126.90450 I ( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Cr1 2 0.0000 0.0000 0.0000 0.0000 Cr2 2 0.0000 0.0000 0.0000 0.0000 3 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Cr1 tau( 1) = ( 0.0000003 0.0000001 1.8193299 ) 2 Cr2 tau( 2) = ( 0.5000000 0.2886751 1.8212701 ) 3 I tau( 3) = ( 0.3256501 0.0153809 1.5925309 ) 4 I tau( 4) = ( 0.8238551 0.2743312 1.5925309 ) 5 I tau( 5) = ( 0.3504951 0.5763142 1.5925309 ) 6 I tau( 6) = ( 0.6761451 0.0143446 2.0480691 ) 7 I tau( 7) = ( 0.1743501 0.2732948 2.0480691 ) 8 I tau( 8) = ( 0.6495051 0.5783869 2.0480691 ) number of k points= 128 mv smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 665843 G-vectors FFT dimensions: ( 75, 75, 270) Smooth grid: 235421 G-vectors FFT dimensions: ( 54, 54, 192) Estimated max dynamical RAM per process > 123.15 MB Estimated total dynamical RAM > 2.41 GB The potential is recalculated from file : ./tmp/HP/CrI3-ml.save/charge-density negative rho (up, down): 2.548E-02 0.000E+00 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 0.00000001 alpha( 1) = 0.00000000 U( 2) = 0.00000001 alpha( 2) = 0.00000000 atom 1 Tr[ns(na)] = 5.45266 eigenvalues: 0.471 0.471 0.592 0.596 0.596 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.089 0.510 0.000 0.070 0.331 0.510 0.089 0.000 0.331 0.070 0.061 0.339 0.000 0.108 0.492 0.339 0.061 0.000 0.492 0.108 occupations: 0.592 -0.000 -0.000 -0.000 -0.000 -0.000 0.521 -0.000 -0.061 -0.000 -0.000 -0.000 0.521 -0.000 0.061 -0.000 -0.061 -0.000 0.546 0.000 -0.000 -0.000 0.061 0.000 0.546 atom 2 Tr[ns(na)] = 5.45267 eigenvalues: 0.471 0.471 0.592 0.596 0.596 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.089 0.510 0.000 0.070 0.331 0.510 0.089 0.000 0.331 0.070 0.061 0.339 0.000 0.108 0.492 0.339 0.061 0.000 0.492 0.108 occupations: 0.592 -0.000 -0.000 -0.000 -0.000 -0.000 0.521 -0.000 -0.061 -0.000 -0.000 -0.000 0.521 -0.000 0.061 -0.000 -0.061 -0.000 0.546 0.000 -0.000 -0.000 0.061 0.000 0.546 N of occupied +U levels = 10.905330 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfcs are 44 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 19.7 total cpu time spent up to now is -1.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is -2.2881 ev Writing output data file CrI3-ml.save/ Done! WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! 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 ) G cutoff = 1364.9668 ( 33288 G-vectors) FFT grid: ( 75, 75,270) G cutoff = 682.4834 ( 11772 G-vectors) smooth grid: ( 54, 54,192) Number of k (and k+q if q/=0) points = 128 mv smearing, width (Ry) = 0.0100 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k ( 2) = ( 0.0000000 0.3848999 0.0000000), wk = 0.0000000 k ( 3) = ( 0.0000000 0.1443375 0.0000000), wk = 0.0312500 k ( 4) = ( 0.0000000 0.5292374 0.0000000), wk = 0.0000000 k ( 5) = ( 0.0000000 0.2886750 0.0000000), wk = 0.0312500 k ( 6) = ( 0.0000000 0.6735749 0.0000000), wk = 0.0000000 k ( 7) = ( 0.0000000 0.4330124 0.0000000), wk = 0.0312500 k ( 8) = ( 0.0000000 0.8179124 0.0000000), wk = 0.0000000 k ( 9) = ( 0.0000000 -0.5773499 0.0000000), wk = 0.0312500 k ( 10) = ( 0.0000000 -0.1924500 0.0000000), wk = 0.0000000 k ( 11) = ( 0.1250000 0.2165062 0.0000000), wk = 0.0312500 k ( 12) = ( 0.1250000 0.6014062 0.0000000), wk = 0.0000000 k ( 13) = ( 0.1250000 0.3608437 0.0000000), wk = 0.0312500 k ( 14) = ( 0.1250000 0.7457437 0.0000000), wk = 0.0000000 k ( 15) = ( 0.1250000 0.5051812 0.0000000), wk = 0.0312500 k ( 16) = ( 0.1250000 0.8900811 0.0000000), wk = 0.0000000 k ( 17) = ( 0.2500000 0.4330124 0.0000000), wk = 0.0312500 k ( 18) = ( 0.2500000 0.8179124 0.0000000), wk = 0.0000000 k ( 19) = ( 0.2500000 0.5773499 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.9622499 0.0000000), wk = 0.0000000 k ( 21) = ( -0.1250000 -0.0721687 0.0000000), wk = 0.0312500 k ( 22) = ( -0.1250000 0.3127312 0.0000000), wk = 0.0000000 k ( 23) = ( 0.1250000 -0.0721687 0.0000000), wk = 0.0312500 k ( 24) = ( 0.1250000 0.3127312 0.0000000), wk = 0.0000000 k ( 25) = ( 0.0000000 -0.1443375 0.0000000), wk = 0.0312500 k ( 26) = ( 0.0000000 0.2405625 0.0000000), wk = 0.0000000 k ( 27) = ( -0.1250000 0.0721687 0.0000000), wk = 0.0312500 k ( 28) = ( -0.1250000 0.4570687 0.0000000), wk = 0.0000000 k ( 29) = ( 0.1250000 0.0721687 0.0000000), wk = 0.0312500 k ( 30) = ( 0.1250000 0.4570687 0.0000000), wk = 0.0000000 k ( 31) = ( -0.2500000 -0.1443375 0.0000000), wk = 0.0312500 k ( 32) = ( -0.2500000 0.2405625 0.0000000), wk = 0.0000000 k ( 33) = ( 0.2500000 -0.1443375 0.0000000), wk = 0.0312500 k ( 34) = ( 0.2500000 0.2405625 0.0000000), wk = 0.0000000 k ( 35) = ( 0.0000000 -0.2886750 0.0000000), wk = 0.0312500 k ( 36) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0000000 k ( 37) = ( -0.2500000 0.1443375 0.0000000), wk = 0.0312500 k ( 38) = ( -0.2500000 0.5292374 0.0000000), wk = 0.0000000 k ( 39) = ( 0.2500000 0.1443375 0.0000000), wk = 0.0312500 k ( 40) = ( 0.2500000 0.5292374 0.0000000), wk = 0.0000000 k ( 41) = ( -0.3750000 -0.2165062 0.0000000), wk = 0.0312500 k ( 42) = ( -0.3750000 0.1683937 0.0000000), wk = 0.0000000 k ( 43) = ( 0.3750000 -0.2165062 0.0000000), wk = 0.0312500 k ( 44) = ( 0.3750000 0.1683937 0.0000000), wk = 0.0000000 k ( 45) = ( 0.0000000 -0.4330124 0.0000000), wk = 0.0312500 k ( 46) = ( 0.0000000 -0.0481125 0.0000000), wk = 0.0000000 k ( 47) = ( -0.3750000 0.2165062 0.0000000), wk = 0.0312500 k ( 48) = ( -0.3750000 0.6014062 0.0000000), wk = 0.0000000 k ( 49) = ( 0.3750000 0.2165062 0.0000000), wk = 0.0312500 k ( 50) = ( 0.3750000 0.6014062 0.0000000), wk = 0.0000000 k ( 51) = ( 0.5000000 0.2886750 0.0000000), wk = 0.0312500 k ( 52) = ( 0.5000000 0.6735749 0.0000000), wk = 0.0000000 k ( 53) = ( -0.5000000 0.2886750 0.0000000), wk = 0.0312500 k ( 54) = ( -0.5000000 0.6735749 0.0000000), wk = 0.0000000 k ( 55) = ( -0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k ( 56) = ( -0.2500000 0.3848999 0.0000000), wk = 0.0000000 k ( 57) = ( 0.1250000 -0.2165062 0.0000000), wk = 0.0312500 k ( 58) = ( 0.1250000 0.1683937 0.0000000), wk = 0.0000000 k ( 59) = ( -0.1250000 0.2165062 0.0000000), wk = 0.0312500 k ( 60) = ( -0.1250000 0.6014062 0.0000000), wk = 0.0000000 k ( 61) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 62) = ( 0.2500000 0.3848999 0.0000000), wk = 0.0000000 k ( 63) = ( -0.1250000 -0.2165062 0.0000000), wk = 0.0312500 k ( 64) = ( -0.1250000 0.1683937 0.0000000), wk = 0.0000000 k ( 65) = ( -0.3750000 -0.0721687 0.0000000), wk = 0.0312500 k ( 66) = ( -0.3750000 0.3127312 0.0000000), wk = 0.0000000 k ( 67) = ( 0.2500000 -0.2886750 0.0000000), wk = 0.0312500 k ( 68) = ( 0.2500000 0.0962250 0.0000000), wk = 0.0000000 k ( 69) = ( 0.1250000 -0.3608437 0.0000000), wk = 0.0312500 k ( 70) = ( 0.1250000 0.0240562 0.0000000), wk = 0.0000000 k ( 71) = ( -0.2500000 0.2886750 0.0000000), wk = 0.0312500 k ( 72) = ( -0.2500000 0.6735749 0.0000000), wk = 0.0000000 k ( 73) = ( 0.3750000 0.0721687 0.0000000), wk = 0.0312500 k ( 74) = ( 0.3750000 0.4570687 0.0000000), wk = 0.0000000 k ( 75) = ( -0.1250000 -0.3608437 0.0000000), wk = 0.0312500 k ( 76) = ( -0.1250000 0.0240562 0.0000000), wk = 0.0000000 k ( 77) = ( -0.1250000 0.3608437 0.0000000), wk = 0.0312500 k ( 78) = ( -0.1250000 0.7457437 0.0000000), wk = 0.0000000 k ( 79) = ( -0.2500000 -0.2886750 0.0000000), wk = 0.0312500 k ( 80) = ( -0.2500000 0.0962250 0.0000000), wk = 0.0000000 k ( 81) = ( 0.3750000 -0.0721687 0.0000000), wk = 0.0312500 k ( 82) = ( 0.3750000 0.3127312 0.0000000), wk = 0.0000000 k ( 83) = ( -0.3750000 0.0721687 0.0000000), wk = 0.0312500 k ( 84) = ( -0.3750000 0.4570687 0.0000000), wk = 0.0000000 k ( 85) = ( 0.2500000 0.2886750 0.0000000), wk = 0.0312500 k ( 86) = ( 0.2500000 0.6735749 0.0000000), wk = 0.0000000 k ( 87) = ( -0.5000000 -0.1443375 0.0000000), wk = 0.0312500 k ( 88) = ( -0.5000000 0.2405625 0.0000000), wk = 0.0000000 k ( 89) = ( 0.3750000 -0.3608437 0.0000000), wk = 0.0312500 k ( 90) = ( 0.3750000 0.0240562 0.0000000), wk = 0.0000000 k ( 91) = ( 0.1250000 -0.5051812 0.0000000), wk = 0.0312500 k ( 92) = ( 0.1250000 -0.1202812 0.0000000), wk = 0.0000000 k ( 93) = ( -0.3750000 0.3608437 0.0000000), wk = 0.0312500 k ( 94) = ( -0.3750000 0.7457437 0.0000000), wk = 0.0000000 k ( 95) = ( 0.5000000 0.1443375 0.0000000), wk = 0.0312500 k ( 96) = ( 0.5000000 0.5292374 0.0000000), wk = 0.0000000 k ( 97) = ( -0.1250000 -0.5051812 0.0000000), wk = 0.0312500 k ( 98) = ( -0.1250000 -0.1202812 0.0000000), wk = 0.0000000 k ( 99) = ( -0.1250000 0.5051812 0.0000000), wk = 0.0312500 k ( 100) = ( -0.1250000 0.8900811 0.0000000), wk = 0.0000000 k ( 101) = ( -0.3750000 -0.3608437 0.0000000), wk = 0.0312500 k ( 102) = ( -0.3750000 0.0240562 0.0000000), wk = 0.0000000 k ( 103) = ( 0.5000000 -0.1443375 0.0000000), wk = 0.0312500 k ( 104) = ( 0.5000000 0.2405625 0.0000000), wk = 0.0000000 k ( 105) = ( -0.5000000 0.1443375 0.0000000), wk = 0.0312500 k ( 106) = ( -0.5000000 0.5292374 0.0000000), wk = 0.0000000 k ( 107) = ( 0.3750000 0.3608437 0.0000000), wk = 0.0312500 k ( 108) = ( 0.3750000 0.7457437 0.0000000), wk = 0.0000000 k ( 109) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0312500 k ( 110) = ( -0.5000000 0.3848999 0.0000000), wk = 0.0000000 k ( 111) = ( 0.2500000 -0.4330124 0.0000000), wk = 0.0312500 k ( 112) = ( 0.2500000 -0.0481125 0.0000000), wk = 0.0000000 k ( 113) = ( -0.2500000 0.4330124 0.0000000), wk = 0.0312500 k ( 114) = ( -0.2500000 0.8179124 0.0000000), wk = 0.0000000 k ( 115) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500 k ( 116) = ( 0.5000000 0.3848999 0.0000000), wk = 0.0000000 k ( 117) = ( -0.2500000 -0.4330124 0.0000000), wk = 0.0312500 k ( 118) = ( -0.2500000 -0.0481125 0.0000000), wk = 0.0000000 k ( 119) = ( -0.6250000 -0.0721687 0.0000000), wk = 0.0312500 k ( 120) = ( -0.6250000 0.3127312 0.0000000), wk = 0.0000000 k ( 121) = ( 0.3750000 -0.5051812 0.0000000), wk = 0.0312500 k ( 122) = ( 0.3750000 -0.1202812 0.0000000), wk = 0.0000000 k ( 123) = ( -0.3750000 0.5051812 0.0000000), wk = 0.0312500 k ( 124) = ( -0.3750000 0.8900811 0.0000000), wk = 0.0000000 k ( 125) = ( 0.6250000 0.0721687 0.0000000), wk = 0.0312500 k ( 126) = ( 0.6250000 0.4570687 0.0000000), wk = 0.0000000 k ( 127) = ( -0.2500000 -0.5773499 0.0000000), wk = 0.0312500 k ( 128) = ( -0.2500000 -0.1924500 0.0000000), wk = 0.0000000 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k ( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000 k ( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k ( 4) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0000000 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 6) = ( 0.0000000 0.5833333 0.0000000), wk = 0.0000000 k ( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k ( 8) = ( 0.0000000 0.7083333 0.0000000), wk = 0.0000000 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k ( 10) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0000000 k ( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.1250000 0.4583333 0.0000000), wk = 0.0000000 k ( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k ( 14) = ( 0.1250000 0.5833333 0.0000000), wk = 0.0000000 k ( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k ( 16) = ( 0.1250000 0.7083333 0.0000000), wk = 0.0000000 k ( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k ( 18) = ( 0.2500000 0.5833333 0.0000000), wk = 0.0000000 k ( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.7083333 0.0000000), wk = 0.0000000 k ( 21) = ( -0.1250000 0.0000000 0.0000000), wk = 0.0312500 k ( 22) = ( -0.1250000 0.3333333 0.0000000), wk = 0.0000000 k ( 23) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0312500 k ( 24) = ( 0.1250000 0.2083333 0.0000000), wk = 0.0000000 k ( 25) = ( 0.0000000 -0.1250000 0.0000000), wk = 0.0312500 k ( 26) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0000000 k ( 27) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0312500 k ( 28) = ( -0.1250000 0.4583333 0.0000000), wk = 0.0000000 k ( 29) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0312500 k ( 30) = ( 0.1250000 0.3333333 0.0000000), wk = 0.0000000 k ( 31) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 32) = ( -0.2500000 0.3333333 0.0000000), wk = 0.0000000 k ( 33) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 34) = ( 0.2500000 0.0833333 0.0000000), wk = 0.0000000 k ( 35) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 36) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0000000 k ( 37) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0312500 k ( 38) = ( -0.2500000 0.5833333 0.0000000), wk = 0.0000000 k ( 39) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 40) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0000000 k ( 41) = ( -0.3750000 0.0000000 0.0000000), wk = 0.0312500 k ( 42) = ( -0.3750000 0.3333333 0.0000000), wk = 0.0000000 k ( 43) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0312500 k ( 44) = ( 0.3750000 -0.0416667 0.0000000), wk = 0.0000000 k ( 45) = ( 0.0000000 -0.3750000 0.0000000), wk = 0.0312500 k ( 46) = ( 0.0000000 -0.0416667 0.0000000), wk = 0.0000000 k ( 47) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0312500 k ( 48) = ( -0.3750000 0.7083333 0.0000000), wk = 0.0000000 k ( 49) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0312500 k ( 50) = ( 0.3750000 0.3333333 0.0000000), wk = 0.0000000 k ( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500 k ( 52) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0000000 k ( 53) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500 k ( 54) = ( -0.5000000 0.8333333 0.0000000), wk = 0.0000000 k ( 55) = ( -0.2500000 0.1250000 0.0000000), wk = 0.0312500 k ( 56) = ( -0.2500000 0.4583333 0.0000000), wk = 0.0000000 k ( 57) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.1250000 0.0833333 0.0000000), wk = 0.0000000 k ( 59) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.1250000 0.5833333 0.0000000), wk = 0.0000000 k ( 61) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0312500 k ( 62) = ( 0.2500000 0.2083333 0.0000000), wk = 0.0000000 k ( 63) = ( -0.1250000 -0.1250000 0.0000000), wk = 0.0312500 k ( 64) = ( -0.1250000 0.2083333 0.0000000), wk = 0.0000000 k ( 65) = ( -0.3750000 0.1250000 0.0000000), wk = 0.0312500 k ( 66) = ( -0.3750000 0.4583333 0.0000000), wk = 0.0000000 k ( 67) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0312500 k ( 68) = ( 0.2500000 -0.0416667 0.0000000), wk = 0.0000000 k ( 69) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0312500 k ( 70) = ( 0.1250000 -0.0416667 0.0000000), wk = 0.0000000 k ( 71) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0312500 k ( 72) = ( -0.2500000 0.7083333 0.0000000), wk = 0.0000000 k ( 73) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0312500 k ( 74) = ( 0.3750000 0.2083333 0.0000000), wk = 0.0000000 k ( 75) = ( -0.1250000 -0.2500000 0.0000000), wk = 0.0312500 k ( 76) = ( -0.1250000 0.0833333 0.0000000), wk = 0.0000000 k ( 77) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0312500 k ( 78) = ( -0.1250000 0.7083333 0.0000000), wk = 0.0000000 k ( 79) = ( -0.2500000 -0.1250000 0.0000000), wk = 0.0312500 k ( 80) = ( -0.2500000 0.2083333 0.0000000), wk = 0.0000000 k ( 81) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0312500 k ( 82) = ( 0.3750000 0.0833333 0.0000000), wk = 0.0000000 k ( 83) = ( -0.3750000 0.2500000 0.0000000), wk = 0.0312500 k ( 84) = ( -0.3750000 0.5833333 0.0000000), wk = 0.0000000 k ( 85) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0312500 k ( 86) = ( 0.2500000 0.4583333 0.0000000), wk = 0.0000000 k ( 87) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0312500 k ( 88) = ( -0.5000000 0.4583333 0.0000000), wk = 0.0000000 k ( 89) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0312500 k ( 90) = ( 0.3750000 -0.1666667 0.0000000), wk = 0.0000000 k ( 91) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0312500 k ( 92) = ( 0.1250000 -0.1666667 0.0000000), wk = 0.0000000 k ( 93) = ( -0.3750000 0.5000000 0.0000000), wk = 0.0312500 k ( 94) = ( -0.3750000 0.8333333 0.0000000), wk = 0.0000000 k ( 95) = ( 0.5000000 -0.1250000 0.0000000), wk = 0.0312500 k ( 96) = ( 0.5000000 0.2083333 0.0000000), wk = 0.0000000 k ( 97) = ( -0.1250000 -0.3750000 0.0000000), wk = 0.0312500 k ( 98) = ( -0.1250000 -0.0416667 0.0000000), wk = 0.0000000 k ( 99) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0312500 k ( 100) = ( -0.1250000 0.8333333 0.0000000), wk = 0.0000000 k ( 101) = ( -0.3750000 -0.1250000 0.0000000), wk = 0.0312500 k ( 102) = ( -0.3750000 0.2083333 0.0000000), wk = 0.0000000 k ( 103) = ( 0.5000000 -0.3750000 0.0000000), wk = 0.0312500 k ( 104) = ( 0.5000000 -0.0416667 0.0000000), wk = 0.0000000 k ( 105) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0312500 k ( 106) = ( -0.5000000 0.7083333 0.0000000), wk = 0.0000000 k ( 107) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0312500 k ( 108) = ( 0.3750000 0.4583333 0.0000000), wk = 0.0000000 k ( 109) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k ( 110) = ( -0.5000000 0.5833333 0.0000000), wk = 0.0000000 k ( 111) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 112) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0000000 k ( 113) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500 k ( 114) = ( -0.2500000 0.8333333 0.0000000), wk = 0.0000000 k ( 115) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 116) = ( 0.5000000 0.0833333 0.0000000), wk = 0.0000000 k ( 117) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 118) = ( -0.2500000 0.0833333 0.0000000), wk = 0.0000000 k ( 119) = ( -0.6250000 0.2500000 0.0000000), wk = 0.0312500 k ( 120) = ( -0.6250000 0.5833333 0.0000000), wk = 0.0000000 k ( 121) = ( 0.3750000 -0.6250000 0.0000000), wk = 0.0312500 k ( 122) = ( 0.3750000 -0.2916667 0.0000000), wk = 0.0000000 k ( 123) = ( -0.3750000 0.6250000 0.0000000), wk = 0.0312500 k ( 124) = ( -0.3750000 0.9583333 0.0000000), wk = 0.0000000 k ( 125) = ( 0.6250000 -0.2500000 0.0000000), wk = 0.0312500 k ( 126) = ( 0.6250000 0.0833333 0.0000000), wk = 0.0000000 k ( 127) = ( -0.2500000 -0.3750000 0.0000000), wk = 0.0312500 k ( 128) = ( -0.2500000 -0.0416667 0.0000000), wk = 0.0000000 Atomic wfc used for the DFT+U projector are NOT orthogonalized Total time spent up to now is: HP : 9m41.83s CPU 10m14.39s WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 1 q point # 2 iter # 1 chi: 1 -10.6685429451 chi: 2 1.2737988441 Average number of iter. to solve lin. system: 69.2 Total CPU time : 866.8 s atom # 1 q point # 2 iter # 2 chi: 1 614.9411202771 residue: 625.6096632222 chi: 2 -46.4069903173 residue: 47.6807891614 Average number of iter. to solve lin. system: 30.5 Total CPU time : 986.1 s atom # 1 q point # 2 iter # 3 chi: 1 38.8815389431 residue: 576.0595813340 chi: 2 -31.5346936274 residue: 14.8722966899 Average number of iter. to solve lin. system: 24.4 Total CPU time : 1084.1 s atom # 1 q point # 2 iter # 4 chi: 1 ************** residue: 141.8885589554 chi: 2 97.0794766138 residue: 128.6141702412 Average number of iter. to solve lin. system: 24.6 Total CPU time : 1183.1 s atom # 1 q point # 2 iter # 5 chi: 1 -4.3205939029 residue: 98.6864261094 chi: 2 -2.5268537525 residue: 99.6063303663 Average number of iter. to solve lin. system: 19.9 Total CPU time : 1266.6 s atom # 1 q point # 2 iter # 6 chi: 1 3.8095537301 residue: 8.1301476331 chi: 2 1.8907909038 residue: 4.4176446564 Average number of iter. to solve lin. system: 20.5 Total CPU time : 1351.5 s atom # 1 q point # 2 iter # 7 chi: 1 -1.3299554952 residue: 5.1395092253 chi: 2 -1.1562430636 residue: 3.0470339674 Average number of iter. to solve lin. system: 17.8 Total CPU time : 1428.4 s atom # 1 q point # 2 iter # 8 chi: 1 -0.5258795993 residue: 0.8040758959 chi: 2 0.5348039444 residue: 1.6910470080 Average number of iter. to solve lin. system: 17.8 Total CPU time : 1505.1 s atom # 1 q point # 2 iter # 9 chi: 1 -0.0465345641 residue: 0.4793450352 chi: 2 -0.8382567621 residue: 1.3730607065 Average number of iter. to solve lin. system: 19.9 Total CPU time : 1588.4 s atom # 1 q point # 2 iter # 10 chi: 1 0.2671408926 residue: 0.3136754567 chi: 2 -0.2663532319 residue: 0.5719035302 Average number of iter. to solve lin. system: 20.1 Total CPU time : 1672.6 s atom # 1 q point # 2 iter # 11 chi: 1 -0.3788424978 residue: 0.6459833904 chi: 2 0.1590389599 residue: 0.4253921918 Average number of iter. to solve lin. system: 21.0 Total CPU time : 1759.6 s atom # 1 q point # 2 iter # 12 chi: 1 -0.1859741118 residue: 0.1928683859 chi: 2 0.0047335617 residue: 0.1543053982 Average number of iter. to solve lin. system: 19.7 Total CPU time : 1842.0 s atom # 1 q point # 2 iter # 13 chi: 1 -0.2892635543 residue: 0.1032894424 chi: 2 -0.0671178040 residue: 0.0718513657 Average number of iter. to solve lin. system: 27.5 Total CPU time : 1950.4 s atom # 1 q point # 2 iter # 14 chi: 1 -0.1894985115 residue: 0.0997650428 chi: 2 0.0003810691 residue: 0.0674988731 Average number of iter. to solve lin. system: 16.9 Total CPU time : 2023.8 s atom # 1 q point # 2 iter # 15 chi: 1 -0.1930894031 residue: 0.0035908916 chi: 2 0.0199362313 residue: 0.0195551622 Average number of iter. to solve lin. system: 27.2 Total CPU time : 2131.3 s atom # 1 q point # 2 iter # 16 chi: 1 -0.1974987619 residue: 0.0044093588 chi: 2 -0.0006271898 residue: 0.0205634211 Average number of iter. to solve lin. system: 21.0 Total CPU time : 2218.1 s atom # 1 q point # 2 iter # 17 chi: 1 -0.1322846627 residue: 0.0652140992 chi: 2 -0.0431765774 residue: 0.0425493876 Average number of iter. to solve lin. system: 22.7 Total CPU time : 2310.7 s atom # 1 q point # 2 iter # 18 chi: 1 -0.1873870294 residue: 0.0551023666 chi: 2 0.0025679001 residue: 0.0457444775 Average number of iter. to solve lin. system: 19.7 Total CPU time : 2393.2 s atom # 1 q point # 2 iter # 19 chi: 1 -0.1921915151 residue: 0.0048044857 chi: 2 -0.0004926209 residue: 0.0030605210 Average number of iter. to solve lin. system: 21.3 Total CPU time : 2480.9 s atom # 1 q point # 2 iter # 20 chi: 1 -0.1888780780 residue: 0.0033134371 chi: 2 0.0000456409 residue: 0.0005382618 Average number of iter. to solve lin. system: 18.0 Total CPU time : 2557.9 s atom # 1 q point # 2 iter # 21 chi: 1 -0.1876970361 residue: 0.0011810419 chi: 2 0.0013884623 residue: 0.0013428214 Average number of iter. to solve lin. system: 21.7 Total CPU time : 2646.9 s atom # 1 q point # 2 iter # 22 chi: 1 -0.1889033910 residue: 0.0012063549 chi: 2 -0.0038896575 residue: 0.0052781198 Average number of iter. to solve lin. system: 24.9 Total CPU time : 2747.0 s atom # 1 q point # 2 iter # 23 chi: 1 -0.1884588427 residue: 0.0004445483 chi: 2 0.0017114773 residue: 0.0056011348 Average number of iter. to solve lin. system: 19.8 Total CPU time : 2830.4 s atom # 1 q point # 2 iter # 24 chi: 1 -0.1856444402 residue: 0.0028144025 chi: 2 -0.0007922965 residue: 0.0025037738 Average number of iter. to solve lin. system: 21.8 Total CPU time : 2919.8 s atom # 1 q point # 2 iter # 25 chi: 1 -0.1886413288 residue: 0.0029968886 chi: 2 0.0011585613 residue: 0.0019508579 Average number of iter. to solve lin. system: 20.2 Total CPU time : 3004.4 s atom # 1 q point # 2 iter # 26 chi: 1 -0.1922598511 residue: 0.0036185223 chi: 2 -0.0044458878 residue: 0.0056044491 Average number of iter. to solve lin. system: 23.3 Total CPU time : 3098.7 s atom # 1 q point # 2 iter # 27 chi: 1 -0.1882797367 residue: 0.0039801144 chi: 2 0.0002144396 residue: 0.0046603274 Average number of iter. to solve lin. system: 17.3 Total CPU time : 3173.8 s atom # 1 q point # 2 iter # 28 chi: 1 -0.1881198957 residue: 0.0001598410 chi: 2 -0.0008609660 residue: 0.0010754056 Average number of iter. to solve lin. system: 26.4 Total CPU time : 3278.7 s atom # 1 q point # 2 iter # 29 chi: 1 -0.1878209436 residue: 0.0002989521 chi: 2 0.0006973819 residue: 0.0015583479 Average number of iter. to solve lin. system: 19.5 Total CPU time : 3361.2 s atom # 1 q point # 2 iter # 30 chi: 1 -0.1876459926 residue: 0.0001749510 chi: 2 -0.0001961699 residue: 0.0008935518 Average number of iter. to solve lin. system: 20.0 Total CPU time : 3444.8 s atom # 1 q point # 2 iter # 31 chi: 1 -0.1884678789 residue: 0.0008218863 chi: 2 0.0008261730 residue: 0.0010223429 Average number of iter. to solve lin. system: 21.5 Total CPU time : 3533.5 s atom # 1 q point # 2 iter # 32 chi: 1 -0.1881725721 residue: 0.0002953068 chi: 2 0.0005511827 residue: 0.0002749903 Average number of iter. to solve lin. system: 18.5 Total CPU time : 3612.6 s atom # 1 q point # 2 iter # 33 chi: 1 -0.1881370839 residue: 0.0000354882 chi: 2 0.0003802055 residue: 0.0001709772 Average number of iter. to solve lin. system: 18.6 Total CPU time : 3691.3 s atom # 1 q point # 2 iter # 34 chi: 1 -0.1881278474 residue: 0.0000092366 chi: 2 0.0000585607 residue: 0.0003216448 Average number of iter. to solve lin. system: 26.5 Total CPU time : 3796.7 s atom # 1 q point # 2 iter # 35 chi: 1 -0.1880342943 residue: 0.0000935530 chi: 2 0.0004059436 residue: 0.0003473829 Average number of iter. to solve lin. system: 19.8 Total CPU time : 3879.9 s atom # 1 q point # 2 iter # 36 chi: 1 -0.1884038557 residue: 0.0003695614 chi: 2 0.0005393438 residue: 0.0001334003 Average number of iter. to solve lin. system: 21.3 Total CPU time : 3968.1 s atom # 1 q point # 2 iter # 37 chi: 1 -0.1878502853 residue: 0.0005535704 chi: 2 -0.0000653352 residue: 0.0006046791 Average number of iter. to solve lin. system: 23.2 Total CPU time : 4062.3 s atom # 1 q point # 2 iter # 38 chi: 1 -0.1881213394 residue: 0.0002710541 chi: 2 0.0001896826 residue: 0.0002550178 Average number of iter. to solve lin. system: 18.7 Total CPU time : 4142.0 s atom # 1 q point # 2 iter # 39 chi: 1 -0.1882064939 residue: 0.0000851545 chi: 2 0.0003377190 residue: 0.0001480364 Average number of iter. to solve lin. system: 18.8 Total CPU time : 4221.6 s atom # 1 q point # 2 iter # 40 chi: 1 -0.1881125184 residue: 0.0000939755 chi: 2 0.0000892857 residue: 0.0002484333 Average number of iter. to solve lin. system: 26.4 Total CPU time : 4326.5 s atom # 1 q point # 2 iter # 41 chi: 1 -0.1878135144 residue: 0.0002990040 chi: 2 0.0005157030 residue: 0.0004264173 Average number of iter. to solve lin. system: 20.3 Total CPU time : 4411.4 s atom # 1 q point # 2 iter # 42 chi: 1 -0.1881489420 residue: 0.0003354277 chi: 2 0.0003409810 residue: 0.0001747221 Average number of iter. to solve lin. system: 17.8 Total CPU time : 4487.8 s atom # 1 q point # 2 iter # 43 chi: 1 -0.1885777826 residue: 0.0004288405 chi: 2 0.0007590742 residue: 0.0004180932 Average number of iter. to solve lin. system: 29.6 Total CPU time : 4603.9 s atom # 1 q point # 2 iter # 44 chi: 1 -0.1883386399 residue: 0.0002391427 chi: 2 0.0005283677 residue: 0.0002307065 Average number of iter. to solve lin. system: 19.2 Total CPU time : 4684.8 s atom # 1 q point # 2 iter # 45 chi: 1 -0.1881675995 residue: 0.0001710404 chi: 2 0.0003380075 residue: 0.0001903602 Average number of iter. to solve lin. system: 18.6 Total CPU time : 4764.0 s atom # 1 q point # 2 iter # 46 chi: 1 -0.1881764690 residue: 0.0000088695 chi: 2 0.0002000269 residue: 0.0001379806 Average number of iter. to solve lin. system: 27.1 Total CPU time : 4872.0 s atom # 1 q point # 2 iter # 47 chi: 1 -0.1880624591 residue: 0.0001140099 chi: 2 0.0004137817 residue: 0.0002137548 Average number of iter. to solve lin. system: 20.3 Total CPU time : 4956.8 s atom # 1 q point # 2 iter # 48 chi: 1 -0.1881622939 residue: 0.0000998347 chi: 2 0.0003578242 residue: 0.0000559575 Average number of iter. to solve lin. system: 17.9 Total CPU time : 5033.6 s atom # 1 q point # 2 iter # 49 chi: 1 -0.1880940850 residue: 0.0000682089 chi: 2 0.0002760093 residue: 0.0000818149 Average number of iter. to solve lin. system: 26.5 Total CPU time : 5138.8 s atom # 1 q point # 2 iter # 50 chi: 1 -0.1881528738 residue: 0.0000587888 chi: 2 0.0003334400 residue: 0.0000574307 Average number of iter. to solve lin. system: 19.0 Total CPU time : 5219.2 s atom # 1 q point # 2 iter # 51 chi: 1 -0.1881735314 residue: 0.0000206576 chi: 2 0.0003537079 residue: 0.0000202679 Average number of iter. to solve lin. system: 19.1 Total CPU time : 5300.0 s atom # 1 q point # 2 iter # 52 chi: 1 -0.1881623106 residue: 0.0000112208 chi: 2 0.0003399006 residue: 0.0000138073 Average number of iter. to solve lin. system: 22.7 Total CPU time : 5392.7 s atom # 1 q point # 2 iter # 53 chi: 1 -0.1881531014 residue: 0.0000092092 chi: 2 0.0003618539 residue: 0.0000219533 Average number of iter. to solve lin. system: 21.0 Total CPU time : 5479.9 s atom # 1 q point # 2 iter # 54 chi: 1 -0.1881613960 residue: 0.0000082946 chi: 2 0.0003532876 residue: 0.0000085663 Average number of iter. to solve lin. system: 19.5 Total CPU time : 5561.9 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= =-------------------------------------------------------------= Calculation for q # 3 = ( 0.3333333 0.5773499 0.0000000 ) =-------------------------------------------------------------= Performing NSCF calculation at all points k and k+q... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine d_matrix (2): D_S (l=1) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...