Program PWSCF v.6.4.1 starts on 21Nov2019 at 13:12:18 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 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Message from routine setup: DEPRECATED: symmetry with ibrav=0, use correct ibrav instead 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 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 convergence threshold = 1.0E-10 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 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 s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 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 ) 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 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cr1 tau( 1) = ( 0.0000003 0.0000001 0.4997335 ) 2 Cr2 tau( 2) = ( 0.6666666 0.3333331 0.5002665 ) 3 I tau( 3) = ( 0.3345303 0.0177603 0.4374364 ) 4 I tau( 4) = ( 0.9822402 0.3167701 0.4374364 ) 5 I tau( 5) = ( 0.6832301 0.6654699 0.4374364 ) 6 I tau( 6) = ( 0.6844269 0.0165637 0.5625636 ) 7 I tau( 7) = ( 0.3321368 0.3155735 0.5625636 ) 8 I tau( 8) = ( 0.9834367 0.6678633 0.5625636 ) number of k points= 12 Marzari-Vanderbilt 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 Dense grid: 665843 G-vectors FFT dimensions: ( 75, 75, 270) Smooth grid: 235421 G-vectors FFT dimensions: ( 54, 54, 192) Dynamical RAM for wfc: 0.94 MB Dynamical RAM for wfc (w. buffer): 12.26 MB Dynamical RAM for U proj.: 0.22 MB Dynamical RAM for U proj. (w. buff.): 2.92 MB Dynamical RAM for str. fact: 1.52 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 3.23 MB Dynamical RAM for qrad: 8.89 MB Dynamical RAM for rho,v,vnew: 3.33 MB Dynamical RAM for rhoin: 1.11 MB Dynamical RAM for rho*nmix: 8.13 MB Dynamical RAM for G-vectors: 1.99 MB Dynamical RAM for h,s,v(r/c): 1.29 MB Dynamical RAM for : 0.09 MB Dynamical RAM for psi: 3.77 MB Dynamical RAM for hpsi: 3.77 MB Dynamical RAM for spsi: 3.77 MB Dynamical RAM for wfcinit/wfcrot: 2.02 MB Dynamical RAM for addusdens: 97.52 MB Estimated static dynamical RAM per process > 48.41 MB Estimated max dynamical RAM per process > 145.93 MB Estimated total dynamical RAM > 2.85 GB Initial potential from superposition of free atoms starting charge 69.99814, renormalised to 70.00000 negative rho (up, down): 2.678E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- 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)] = 5.00000 eigenvalues: 0.500 0.500 0.500 0.500 0.500 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.500 0.000 0.000 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.000 0.000 0.500 atom 2 Tr[ns(na)] = 5.00000 eigenvalues: 0.500 0.500 0.500 0.500 0.500 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.500 0.000 0.000 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.000 0.000 0.500 0.000 0.000 0.000 0.000 0.000 0.500 N of occupied +U levels = 10.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfcs are 44 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 17 nodes for type: 1 PAW data deallocated on 17 nodes for type: 2 PAW data deallocated on 6 nodes for type: 3 total cpu time spent up to now is 5.1 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 --- 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)] = 6.57953 eigenvalues: 0.580 0.580 0.692 0.719 0.719 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.096 0.559 0.000 0.059 0.286 0.559 0.096 0.000 0.286 0.059 0.052 0.292 0.000 0.115 0.540 0.292 0.052 0.000 0.540 0.115 occupations: 0.692 -0.000 -0.000 -0.000 -0.000 -0.000 0.628 -0.000 -0.066 -0.000 -0.000 -0.000 0.628 -0.000 0.066 -0.000 -0.066 -0.000 0.671 0.000 -0.000 -0.000 0.066 0.000 0.671 atom 2 Tr[ns(na)] = 6.51585 eigenvalues: 0.579 0.579 0.681 0.710 0.710 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.097 0.558 0.000 0.060 0.286 0.558 0.097 0.000 0.286 0.060 0.052 0.294 0.000 0.115 0.540 0.294 0.052 0.000 0.540 0.115 occupations: 0.681 -0.000 -0.000 -0.000 -0.000 -0.000 0.624 -0.000 -0.062 -0.000 -0.000 -0.000 0.624 -0.000 0.062 -0.000 -0.062 -0.000 0.664 0.000 -0.000 -0.000 0.062 0.000 0.664 N of occupied +U levels = 13.095380 --- exit write_ns --- negative rho (up, down): 2.578E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 8.5 secs total energy = -2728.70399093 Ry Harris-Foulkes estimate = -2729.72861756 Ry estimated scf accuracy < 1.70107347 Ry iteration # 2 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 9.7 --- 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)] = 2.00836 eigenvalues: 0.178 0.178 0.205 0.205 0.238 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.086 0.446 0.082 0.386 0.000 0.446 0.086 0.386 0.082 0.000 0.069 0.398 0.086 0.446 0.000 0.398 0.069 0.446 0.086 0.000 occupations: 0.238 -0.000 -0.000 -0.000 -0.000 -0.000 0.191 -0.000 -0.014 0.000 -0.000 -0.000 0.191 0.000 0.014 -0.000 -0.014 0.000 0.192 0.000 -0.000 0.000 0.014 0.000 0.192 atom 2 Tr[ns(na)] = 2.68617 eigenvalues: 0.188 0.188 0.305 0.305 0.358 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.091 0.591 0.055 0.262 0.000 0.591 0.091 0.262 0.055 0.000 0.042 0.276 0.118 0.564 0.000 0.276 0.042 0.564 0.118 0.000 occupations: 0.358 -0.000 -0.000 -0.000 -0.000 -0.000 0.225 -0.000 -0.055 0.000 -0.000 -0.000 0.225 0.000 0.055 -0.000 -0.055 0.000 0.268 0.000 -0.000 0.000 0.055 0.000 0.268 N of occupied +U levels = 4.694531 --- exit write_ns --- negative rho (up, down): 4.873E-03 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 13.9 secs total energy = -2728.41231091 Ry Harris-Foulkes estimate = -2731.23479752 Ry estimated scf accuracy < 16.06569187 Ry iteration # 3 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 4.3 --- 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)] = 6.85931 eigenvalues: 0.413 0.413 0.866 0.866 0.871 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.089 0.542 0.060 0.309 0.000 0.542 0.089 0.309 0.060 0.000 0.053 0.316 0.104 0.527 0.000 0.316 0.053 0.527 0.104 0.000 occupations: 0.871 0.000 -0.000 -0.000 -0.000 0.000 0.580 -0.000 -0.219 -0.001 -0.000 -0.000 0.580 -0.001 0.219 -0.000 -0.219 -0.001 0.699 0.000 -0.000 -0.001 0.219 0.000 0.699 atom 2 Tr[ns(na)] = 2.96379 eigenvalues: 0.225 0.225 0.254 0.389 0.389 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.045 0.178 0.000 0.105 0.672 0.178 0.045 0.000 0.672 0.105 0.159 0.618 0.000 0.031 0.192 0.618 0.159 0.000 0.192 0.031 occupations: 0.254 -0.000 -0.000 -0.000 -0.000 -0.000 0.352 -0.000 0.068 0.000 -0.000 -0.000 0.352 0.000 -0.068 -0.000 0.068 0.000 0.262 0.000 -0.000 0.000 -0.068 0.000 0.262 N of occupied +U levels = 9.823104 --- exit write_ns --- negative rho (up, down): 6.068E-03 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 18.1 secs total energy = -2729.60863197 Ry Harris-Foulkes estimate = -2729.74235500 Ry estimated scf accuracy < 4.42968604 Ry iteration # 4 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 1.0 --- 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)] = 2.87087 eigenvalues: 0.211 0.211 0.232 0.390 0.390 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.047 0.197 0.000 0.105 0.651 0.197 0.047 0.000 0.651 0.105 0.149 0.607 0.000 0.034 0.209 0.607 0.149 0.000 0.209 0.034 occupations: 0.232 -0.000 -0.000 -0.000 -0.000 -0.000 0.347 -0.000 0.077 0.000 -0.000 -0.000 0.347 0.000 -0.077 -0.000 0.077 0.000 0.255 0.000 -0.000 0.000 -0.077 0.000 0.255 atom 2 Tr[ns(na)] = 7.00191 eigenvalues: 0.421 0.421 0.882 0.882 0.894 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.089 0.546 0.060 0.305 0.000 0.546 0.089 0.305 0.060 0.000 0.052 0.313 0.105 0.530 0.000 0.313 0.052 0.530 0.105 0.000 occupations: 0.894 0.000 -0.000 -0.000 -0.000 0.000 0.589 -0.000 -0.222 -0.001 -0.000 -0.000 0.589 -0.001 0.222 -0.000 -0.222 -0.001 0.714 0.000 -0.000 -0.001 0.222 0.000 0.714 N of occupied +U levels = 9.872785 --- exit write_ns --- negative rho (up, down): 8.627E-03 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 21.1 secs total energy = -2729.63868784 Ry Harris-Foulkes estimate = -2729.74579014 Ry estimated scf accuracy < 4.85281984 Ry iteration # 5 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 1.0 --- 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)] = 4.92582 eigenvalues: 0.432 0.432 0.518 0.518 0.562 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.074 0.376 0.090 0.460 0.000 0.376 0.074 0.460 0.090 0.000 0.092 0.457 0.075 0.375 0.000 0.457 0.092 0.375 0.075 0.000 occupations: 0.562 -0.000 -0.000 -0.000 -0.000 -0.000 0.479 -0.000 -0.043 -0.000 -0.000 -0.000 0.479 -0.000 0.043 -0.000 -0.043 -0.000 0.471 0.000 -0.000 -0.000 0.043 0.000 0.471 atom 2 Tr[ns(na)] = 5.45020 eigenvalues: 0.438 0.438 0.604 0.604 0.643 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.086 0.477 0.076 0.361 0.000 0.477 0.086 0.361 0.076 0.000 0.068 0.369 0.100 0.463 0.000 0.369 0.068 0.463 0.100 0.000 occupations: 0.643 -0.000 -0.000 -0.000 -0.000 -0.000 0.510 -0.000 -0.082 -0.000 -0.000 -0.000 0.510 -0.000 0.082 -0.000 -0.082 -0.000 0.531 0.000 -0.000 -0.000 0.082 0.000 0.531 N of occupied +U levels = 10.376017 --- exit write_ns --- negative rho (up, down): 1.920E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 24.2 secs total energy = -2729.63308558 Ry Harris-Foulkes estimate = -2729.66894196 Ry estimated scf accuracy < 0.20579189 Ry iteration # 6 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 2.2 --- 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)] = 5.99369 eigenvalues: 0.491 0.491 0.561 0.727 0.727 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.096 0.605 0.000 0.052 0.247 0.605 0.096 0.000 0.247 0.052 0.042 0.257 0.000 0.126 0.575 0.257 0.042 0.000 0.575 0.126 occupations: 0.561 -0.000 -0.000 -0.000 -0.000 -0.000 0.562 -0.000 -0.108 -0.001 -0.000 -0.000 0.562 -0.001 0.108 -0.000 -0.108 -0.001 0.656 0.000 -0.000 -0.001 0.108 0.000 0.656 atom 2 Tr[ns(na)] = 5.14785 eigenvalues: 0.446 0.484 0.484 0.580 0.580 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.096 0.587 0.058 0.259 0.000 0.587 0.096 0.259 0.058 0.000 0.046 0.271 0.127 0.556 0.000 0.271 0.046 0.556 0.127 occupations: 0.446 -0.000 -0.000 -0.000 -0.000 -0.000 0.515 -0.000 -0.045 -0.000 -0.000 -0.000 0.515 -0.000 0.045 -0.000 -0.045 -0.000 0.550 0.000 -0.000 -0.000 0.045 0.000 0.550 N of occupied +U levels = 11.141549 --- exit write_ns --- negative rho (up, down): 2.120E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 27.4 secs total energy = -2729.65742432 Ry Harris-Foulkes estimate = -2729.66106521 Ry estimated scf accuracy < 0.24346091 Ry iteration # 7 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 1.0 --- 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)] = 5.81041 eigenvalues: 0.490 0.490 0.613 0.656 0.656 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.093 0.556 0.000 0.062 0.289 0.556 0.093 0.000 0.289 0.062 0.052 0.299 0.000 0.117 0.533 0.299 0.052 0.000 0.533 0.117 occupations: 0.613 -0.000 -0.000 -0.000 -0.000 -0.000 0.548 -0.000 -0.079 -0.000 -0.000 -0.000 0.548 -0.000 0.079 -0.000 -0.079 -0.000 0.598 0.000 -0.000 -0.000 0.079 0.000 0.598 atom 2 Tr[ns(na)] = 5.33852 eigenvalues: 0.486 0.486 0.536 0.581 0.581 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.091 0.532 0.000 0.065 0.311 0.532 0.091 0.000 0.311 0.065 0.057 0.319 0.000 0.113 0.511 0.319 0.057 0.000 0.511 0.113 occupations: 0.536 -0.000 -0.000 -0.000 -0.000 -0.000 0.522 -0.000 -0.046 -0.000 -0.000 -0.000 0.522 -0.000 0.046 -0.000 -0.046 -0.000 0.545 0.000 -0.000 -0.000 0.046 0.000 0.545 N of occupied +U levels = 11.148927 --- exit write_ns --- negative rho (up, down): 1.948E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 30.3 secs total energy = -2729.65433699 Ry Harris-Foulkes estimate = -2729.65938786 Ry estimated scf accuracy < 0.08638211 Ry iteration # 8 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 --- 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)] = 5.39075 eigenvalues: 0.471 0.471 0.578 0.588 0.588 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.089 0.509 0.000 0.070 0.333 0.509 0.089 0.000 0.333 0.070 0.062 0.340 0.000 0.107 0.490 0.340 0.062 0.000 0.490 0.107 occupations: 0.578 -0.000 -0.000 -0.000 -0.000 -0.000 0.518 -0.000 -0.057 -0.000 -0.000 -0.000 0.518 -0.000 0.057 -0.000 -0.057 -0.000 0.541 0.000 -0.000 -0.000 0.057 0.000 0.541 atom 2 Tr[ns(na)] = 5.51663 eigenvalues: 0.472 0.472 0.605 0.605 0.605 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.090 0.513 0.000 0.070 0.328 0.513 0.090 0.000 0.328 0.070 0.061 0.337 0.000 0.109 0.493 0.337 0.061 0.000 0.493 0.109 occupations: 0.605 -0.000 -0.000 -0.000 -0.000 -0.000 0.525 -0.000 -0.065 -0.000 -0.000 -0.000 0.525 -0.000 0.065 -0.000 -0.065 -0.000 0.552 0.000 -0.000 -0.000 0.065 0.000 0.552 N of occupied +U levels = 10.907387 --- exit write_ns --- negative rho (up, down): 2.188E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 33.2 secs total energy = -2729.65661998 Ry Harris-Foulkes estimate = -2729.65686624 Ry estimated scf accuracy < 0.00517328 Ry iteration # 9 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.39E-06, avg # of iterations = 3.3 --- 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)] = 5.48542 eigenvalues: 0.470 0.470 0.597 0.603 0.603 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.090 0.514 0.000 0.070 0.326 0.514 0.090 0.000 0.326 0.070 0.060 0.335 0.000 0.109 0.496 0.335 0.060 0.000 0.496 0.109 occupations: 0.597 -0.000 -0.000 -0.000 -0.000 -0.000 0.523 -0.000 -0.065 -0.000 -0.000 -0.000 0.523 -0.000 0.065 -0.000 -0.065 -0.000 0.550 0.000 -0.000 -0.000 0.065 0.000 0.550 atom 2 Tr[ns(na)] = 5.40312 eigenvalues: 0.470 0.470 0.579 0.592 0.592 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.089 0.513 0.000 0.069 0.329 0.513 0.089 0.000 0.329 0.069 0.061 0.337 0.000 0.108 0.494 0.337 0.061 0.000 0.494 0.108 occupations: 0.579 -0.000 -0.000 -0.000 -0.000 -0.000 0.518 -0.000 -0.060 -0.000 -0.000 -0.000 0.518 -0.000 0.060 -0.000 -0.060 -0.000 0.543 0.000 -0.000 -0.000 0.060 0.000 0.543 N of occupied +U levels = 10.888534 --- exit write_ns --- negative rho (up, down): 2.427E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 36.6 secs total energy = -2729.65697834 Ry Harris-Foulkes estimate = -2729.65718745 Ry estimated scf accuracy < 0.00288737 Ry iteration # 10 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 1.4 --- 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)] = 5.50947 eigenvalues: 0.471 0.471 0.601 0.605 0.605 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.090 0.516 0.000 0.069 0.325 0.516 0.090 0.000 0.325 0.069 0.060 0.334 0.000 0.109 0.497 0.334 0.060 0.000 0.497 0.109 occupations: 0.601 -0.000 -0.000 -0.000 -0.000 -0.000 0.524 -0.000 -0.065 -0.000 -0.000 -0.000 0.524 -0.000 0.065 -0.000 -0.065 -0.000 0.553 0.000 -0.000 -0.000 0.065 0.000 0.553 atom 2 Tr[ns(na)] = 5.39318 eigenvalues: 0.471 0.471 0.579 0.589 0.589 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: 0.579 -0.000 -0.000 -0.000 -0.000 -0.000 0.518 -0.000 -0.058 -0.000 -0.000 -0.000 0.518 -0.000 0.058 -0.000 -0.058 -0.000 0.541 0.000 -0.000 -0.000 0.058 0.000 0.541 N of occupied +U levels = 10.902656 --- exit write_ns --- negative rho (up, down): 2.442E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 39.5 secs total energy = -2729.65705105 Ry Harris-Foulkes estimate = -2729.65713373 Ry estimated scf accuracy < 0.00395809 Ry iteration # 11 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 1.0 --- 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)] = 5.43814 eigenvalues: 0.471 0.471 0.590 0.594 0.594 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 0.062 0.340 0.000 0.107 0.491 0.340 0.062 0.000 0.491 0.107 occupations: 0.590 -0.000 -0.000 -0.000 -0.000 -0.000 0.520 -0.000 -0.060 -0.000 -0.000 -0.000 0.520 -0.000 0.060 -0.000 -0.060 -0.000 0.544 0.000 -0.000 -0.000 0.060 0.000 0.544 atom 2 Tr[ns(na)] = 5.46053 eigenvalues: 0.471 0.471 0.595 0.597 0.597 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 0.062 0.340 0.000 0.107 0.491 0.340 0.062 0.000 0.491 0.107 occupations: 0.595 -0.000 -0.000 -0.000 -0.000 -0.000 0.521 -0.000 -0.062 -0.000 -0.000 -0.000 0.521 -0.000 0.062 -0.000 -0.062 -0.000 0.546 0.000 -0.000 -0.000 0.062 0.000 0.546 N of occupied +U levels = 10.898672 --- exit write_ns --- negative rho (up, down): 2.502E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 42.4 secs total energy = -2729.65709265 Ry Harris-Foulkes estimate = -2729.65710396 Ry estimated scf accuracy < 0.00017599 Ry iteration # 12 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 3.1 --- 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)] = 5.44606 eigenvalues: 0.471 0.471 0.594 0.594 0.594 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.089 0.507 0.000 0.071 0.333 0.507 0.089 0.000 0.333 0.071 0.062 0.342 0.000 0.107 0.489 0.342 0.062 0.000 0.489 0.107 occupations: 0.594 -0.000 -0.000 -0.000 -0.000 -0.000 0.520 -0.000 -0.061 -0.000 -0.000 -0.000 0.520 -0.000 0.061 -0.000 -0.061 -0.000 0.544 0.000 -0.000 -0.000 0.061 0.000 0.544 atom 2 Tr[ns(na)] = 5.45169 eigenvalues: 0.471 0.471 0.593 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: 0.593 -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 = 10.897748 --- exit write_ns --- negative rho (up, down): 2.531E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 45.8 secs total energy = -2729.65711598 Ry Harris-Foulkes estimate = -2729.65711974 Ry estimated scf accuracy < 0.00003752 Ry iteration # 13 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.36E-08, avg # of iterations = 2.4 --- 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)] = 5.45221 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)] = 5.45500 eigenvalues: 0.471 0.471 0.593 0.596 0.596 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.089 0.511 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: 0.593 -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 = 10.907217 --- exit write_ns --- negative rho (up, down): 2.543E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 49.0 secs total energy = -2729.65711659 Ry Harris-Foulkes estimate = -2729.65711996 Ry estimated scf accuracy < 0.00000981 Ry iteration # 14 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.0 --- 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)] = 5.45017 eigenvalues: 0.471 0.471 0.592 0.595 0.595 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 0.062 0.339 0.000 0.107 0.492 0.339 0.062 0.000 0.492 0.107 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)] = 5.45578 eigenvalues: 0.471 0.471 0.592 0.596 0.597 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.089 0.511 0.000 0.070 0.330 0.511 0.089 0.000 0.330 0.070 0.061 0.338 0.000 0.108 0.493 0.338 0.061 0.000 0.493 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 = 10.905956 --- exit write_ns --- negative rho (up, down): 2.545E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 52.3 secs total energy = -2729.65711782 Ry Harris-Foulkes estimate = -2729.65711798 Ry estimated scf accuracy < 0.00000934 Ry iteration # 15 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.0 --- 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)] = 5.45295 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)] = 5.45206 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 = 10.905008 --- exit write_ns --- negative rho (up, down): 2.546E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 55.3 secs total energy = -2729.65711791 Ry Harris-Foulkes estimate = -2729.65711798 Ry estimated scf accuracy < 0.00000045 Ry iteration # 16 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 2.1 --- 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)] = 5.45256 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)] = 5.45269 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 = 10.905248 --- exit write_ns --- negative rho (up, down): 2.548E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 58.5 secs total energy = -2729.65711794 Ry Harris-Foulkes estimate = -2729.65711795 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 4.0 --- 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)] = 5.45269 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 = 10.905365 --- exit write_ns --- negative rho (up, down): 2.548E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 62.2 secs total energy = -2729.65711796 Ry Harris-Foulkes estimate = -2729.65711796 Ry estimated scf accuracy < 9.1E-09 Ry iteration # 18 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 2.0 --- 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)] = 5.45267 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 atom 2 Tr[ns(na)] = 5.45268 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 = 10.905346 --- exit write_ns --- negative rho (up, down): 2.548E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 65.6 secs total energy = -2729.65711796 Ry Harris-Foulkes estimate = -2729.65711796 Ry estimated scf accuracy < 3.6E-10 Ry iteration # 19 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.18E-13, avg # of iterations = 2.1 --- 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)] = 5.45265 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)] = 5.45266 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 N of occupied +U levels = 10.905313 --- exit write_ns --- negative rho (up, down): 2.548E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 68.9 secs total energy = -2729.65711796 Ry Harris-Foulkes estimate = -2729.65711796 Ry estimated scf accuracy < 1.6E-10 Ry iteration # 20 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.32E-13, avg # of iterations = 1.4 --- 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)] = 5.45265 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 = 10.905327 --- exit write_ns --- negative rho (up, down): 2.548E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 71.9 secs total energy = -2729.65711796 Ry Harris-Foulkes estimate = -2729.65711796 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 21 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.68E-13, avg # of iterations = 1.0 --- 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)] = 5.45269 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)] = 5.45264 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 = 10.905329 --- exit write_ns --- negative rho (up, down): 2.548E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 74.8 secs total energy = -2729.65711796 Ry Harris-Foulkes estimate = -2729.65711796 Ry estimated scf accuracy < 9.7E-10 Ry iteration # 22 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.68E-13, avg # of iterations = 1.0 --- 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 --- negative rho (up, down): 2.548E-02 0.000E+00 --- in v_hubbard --- Hubbard energy 0.0000 ------- total cpu time spent up to now is 77.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29393 PWs) bands (ev): -73.9030 -73.9028 -45.3195 -45.3195 -45.3152 -45.3152 -45.2806 -45.2795 -15.8462 -15.1274 -14.8207 -14.8206 -14.7297 -14.7297 -7.2658 -6.8386 -6.3073 -6.3073 -6.2091 -6.2091 -5.9615 -5.5166 -5.2213 -5.2213 -4.8991 -4.8990 -4.7566 -4.0883 -3.8332 -3.8331 -3.1735 -3.1735 -2.5126 -2.4229 -2.4229 -2.3444 -2.1685 -2.1685 -1.1088 -1.1088 -0.7747 -0.7747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0728 1.0237 1.0237 0.7049 0.0446 0.0446 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0000 ( 29399 PWs) bands (ev): -73.9030 -73.9028 -45.3184 -45.3180 -45.3176 -45.3165 -45.2801 -45.2793 -15.8136 -15.1085 -14.8662 -14.8399 -14.7329 -14.7315 -7.2736 -6.8306 -6.3348 -6.3249 -6.2660 -6.1813 -5.7738 -5.3212 -5.2907 -5.2365 -4.9204 -4.8570 -4.6869 -4.1214 -3.8843 -3.7987 -3.4816 -3.2697 -2.5149 -2.3829 -2.3679 -2.2746 -2.1880 -2.1602 -1.1098 -1.0959 -0.8785 -0.7960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0715 0.8928 0.8254 0.3349 0.0703 0.0363 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0000 ( 29411 PWs) bands (ev): -73.9030 -73.9028 -45.3189 -45.3183 -45.3174 -45.3168 -45.2801 -45.2793 -15.7199 -15.0558 -14.9850 -14.8779 -14.7523 -14.7463 -7.2767 -6.8018 -6.4450 -6.3495 -6.2539 -5.9187 -5.5132 -5.4442 -5.2907 -4.9752 -4.9058 -4.7743 -4.5477 -4.1888 -4.1542 -3.9251 -3.7424 -3.4264 -2.5323 -2.3738 -2.3233 -2.2252 -2.1712 -2.1232 -1.1120 -1.0756 -0.9965 -0.8614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0603 0.8530 0.5891 0.1507 0.0477 0.0133 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 29402 PWs) bands (ev): -73.9030 -73.9028 -45.3198 -45.3183 -45.3172 -45.3162 -45.2798 -45.2790 -15.5815 -15.1466 -14.9796 -14.9095 -14.8026 -14.7623 -7.2866 -6.7161 -6.5241 -6.2581 -6.0917 -5.7422 -5.7204 -5.3196 -5.1922 -5.0480 -4.7855 -4.7331 -4.5063 -4.4566 -4.2162 -4.0041 -3.7388 -3.4656 -2.5868 -2.4253 -2.3446 -2.2307 -2.1151 -2.0899 -1.1114 -1.0522 -0.9684 -0.9436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0259 1.0293 0.7060 0.1666 0.0105 0.0048 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5773 0.0000 ( 29436 PWs) bands (ev): -73.9030 -73.9029 -45.3192 -45.3191 -45.3175 -45.3166 -45.2802 -45.2801 -15.4748 -15.2624 -14.9216 -14.9179 -14.8549 -14.7692 -7.2968 -6.6523 -6.5526 -6.1186 -5.9491 -5.9383 -5.6491 -5.3565 -5.1642 -5.0288 -4.9898 -4.7313 -4.6109 -4.2605 -4.1320 -4.0356 -3.7985 -3.4336 -2.6199 -2.4706 -2.3594 -2.2264 -2.0971 -2.0832 -1.1078 -1.0475 -0.9845 -0.9094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0127 1.0819 0.7836 0.1538 0.0060 0.0038 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0000 ( 29393 PWs) bands (ev): -73.9031 -73.9028 -45.3185 -45.3177 -45.3175 -45.3160 -45.2803 -45.2794 -15.7503 -15.0727 -14.9391 -14.8785 -14.7450 -14.7386 -7.2654 -6.8231 -6.4017 -6.3838 -6.2722 -5.9805 -5.5572 -5.4275 -5.2583 -5.0265 -4.9748 -4.7801 -4.5971 -4.2122 -3.9410 -3.8600 -3.7490 -3.4344 -2.4794 -2.4209 -2.2994 -2.2185 -2.1989 -2.1390 -1.1322 -1.0622 -0.9889 -0.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0833 1.0191 0.4587 0.1327 0.0893 0.0208 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0000 ( 29441 PWs) bands (ev): -73.9030 -73.9028 -45.3198 -45.3184 -45.3182 -45.3174 -45.2799 -45.2795 -15.6328 -15.0701 -15.0077 -14.9261 -14.7780 -14.7546 -7.2303 -6.7917 -6.4617 -6.3686 -6.1836 -5.7566 -5.6632 -5.3320 -5.2055 -5.0609 -4.7476 -4.7048 -4.6208 -4.3727 -4.1133 -3.9558 -3.7389 -3.5800 -2.5083 -2.4255 -2.3020 -2.2425 -2.1439 -2.1057 -1.1416 -1.0384 -0.9946 -0.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0751 1.0296 0.4727 0.2046 0.0238 0.0079 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0000 ( 29459 PWs) bands (ev): -73.9030 -73.9029 -45.3205 -45.3192 -45.3181 -45.3172 -45.2800 -45.2795 -15.4906 -15.2235 -14.9541 -14.9316 -14.8333 -14.7684 -7.2172 -6.7005 -6.5051 -6.2334 -5.9943 -5.9356 -5.6858 -5.3721 -5.2130 -5.0263 -4.9060 -4.6895 -4.4319 -4.3302 -4.1644 -4.0037 -3.7795 -3.5523 -2.5587 -2.4405 -2.3529 -2.2395 -2.1103 -2.0960 -1.0884 -1.0488 -0.9585 -0.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0423 1.0568 0.7501 0.1946 0.0091 0.0058 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0000 ( 29485 PWs) bands (ev): -73.9030 -73.9029 -45.3201 -45.3192 -45.3191 -45.3185 -45.2799 -45.2799 -15.5036 -15.1791 -14.9935 -14.9415 -14.8121 -14.7725 -7.0943 -6.7983 -6.3959 -6.3922 -6.0534 -5.9411 -5.6931 -5.3509 -5.2538 -5.0555 -4.8437 -4.6187 -4.4778 -4.2237 -4.0524 -4.0317 -3.7611 -3.7416 -2.4784 -2.4374 -2.3043 -2.2872 -2.1291 -2.1063 -1.0905 -1.0466 -0.9390 -0.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0833 1.0520 0.4847 0.3956 0.0158 0.0081 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5773 0.0000 ( 29487 PWs) bands (ev): -73.9030 -73.9029 -45.3195 -45.3193 -45.3191 -45.3189 -45.2802 -45.2799 -15.3920 -15.2821 -15.0211 -14.8865 -14.8509 -14.7835 -7.0146 -6.7758 -6.4088 -6.2686 -6.1816 -5.8900 -5.7161 -5.6233 -5.2142 -5.1172 -4.5913 -4.5865 -4.4229 -4.2380 -4.0735 -4.0616 -3.7838 -3.7463 -2.4598 -2.3948 -2.3781 -2.2954 -2.1163 -2.1151 -1.0636 -1.0102 -0.9652 -0.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0768 0.9396 0.8723 0.4377 0.0109 0.0105 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608 0.0000 ( 29441 PWs) bands (ev): -73.9030 -73.9028 -45.3198 -45.3184 -45.3182 -45.3174 -45.2799 -45.2795 -15.6328 -15.0701 -15.0077 -14.9262 -14.7776 -14.7549 -7.2302 -6.7918 -6.4640 -6.3646 -6.1853 -5.7577 -5.6636 -5.3264 -5.2079 -5.0619 -4.7491 -4.7013 -4.6253 -4.3741 -4.1037 -3.9623 -3.7403 -3.5780 -2.5114 -2.4214 -2.3053 -2.2406 -2.1432 -2.1066 -1.1403 -1.0394 -0.9941 -0.8790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0735 1.0204 0.4904 0.1982 0.0233 0.0081 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5052 0.0000 ( 29459 PWs) bands (ev): -73.9030 -73.9029 -45.3205 -45.3192 -45.3181 -45.3172 -45.2800 -45.2795 -15.4906 -15.2235 -14.9540 -14.9318 -14.8331 -14.7685 -7.2172 -6.7005 -6.5058 -6.2319 -5.9935 -5.9370 -5.6898 -5.3606 -5.2207 -5.0267 -4.9065 -4.6878 -4.4394 -4.3252 -4.1597 -4.0068 -3.7802 -3.5515 -2.5597 -2.4391 -2.3545 -2.2386 -2.1100 -2.0966 -1.0858 -1.0503 -0.9599 -0.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0416 1.0547 0.7584 0.1913 0.0090 0.0059 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.2882 ev ! total energy = -2729.65711796 Ry Harris-Foulkes estimate = -2729.65711796 Ry estimated scf accuracy < 1.4E-11 Ry total all-electron energy = -89561.144891 Ry The total energy is the sum of the following terms: one-electron contribution = -2488.84399337 Ry hartree contribution = 1250.16407325 Ry xc contribution = -137.87268163 Ry ewald contribution = 834.79282856 Ry Hubbard energy = 0.00000000 Ry one-center paw contrib. = -2187.89569140 Ry -> PAW hartree energy AE = 125.18601103 Ry -> PAW hartree energy PS = -124.13595959 Ry -> PAW xc energy AE = -93.93624356 Ry -> PAW xc energy PS = 20.60237845 Ry -> total E_H with PAW = 1251.21412469 Ry -> total E_XC with PAW = -211.20654674 Ry smearing contrib. (-TS) = -0.00165337 Ry convergence has been achieved in 22 iterations Writing output data file CrI3-ml.save/ init_run : 3.23s CPU 3.50s WALL ( 1 calls) electrons : 66.34s CPU 72.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.84s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 12 calls) wfcinit:wfcr : 0.61s CPU 0.62s WALL ( 12 calls) potinit : 0.62s CPU 0.72s WALL ( 1 calls) hinit0 : 1.29s CPU 1.32s WALL ( 1 calls) Called by electrons: c_bands : 39.97s CPU 41.83s WALL ( 22 calls) sum_band : 14.91s CPU 17.25s WALL ( 22 calls) v_of_rho : 1.62s CPU 1.69s WALL ( 23 calls) v_h : 0.11s CPU 0.12s WALL ( 23 calls) v_xc : 1.50s CPU 1.55s WALL ( 23 calls) newd : 7.34s CPU 9.19s WALL ( 23 calls) PAW_pot : 2.37s CPU 2.43s WALL ( 23 calls) mix_rho : 0.36s CPU 0.40s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.16s CPU 1.26s WALL ( 552 calls) cegterg : 34.49s CPU 36.07s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.04s WALL ( 264 calls) addusdens : 7.66s CPU 9.86s WALL ( 22 calls) Called by *egterg: h_psi : 25.51s CPU 26.13s WALL ( 876 calls) s_psi : 2.07s CPU 2.08s WALL ( 888 calls) g_psi : 0.17s CPU 0.17s WALL ( 600 calls) cdiaghg : 2.60s CPU 2.89s WALL ( 864 calls) cegterg:over : 1.70s CPU 1.70s WALL ( 600 calls) cegterg:upda : 1.26s CPU 1.29s WALL ( 600 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 264 calls) Called by h_psi: h_psi:pot : 24.71s CPU 24.99s WALL ( 876 calls) h_psi:calbec : 2.13s CPU 2.18s WALL ( 876 calls) vloc_psi : 20.67s CPU 20.86s WALL ( 876 calls) add_vuspsi : 1.91s CPU 1.94s WALL ( 876 calls) vhpsi : 0.65s CPU 0.67s WALL ( 876 calls) General routines calbec : 3.30s CPU 3.40s WALL ( 2292 calls) fft : 1.13s CPU 1.16s WALL ( 297 calls) ffts : 0.04s CPU 0.05s WALL ( 45 calls) fftw : 23.01s CPU 23.22s WALL ( 62594 calls) interpolate : 0.11s CPU 0.13s WALL ( 23 calls) davcio : 0.00s CPU 0.01s WALL ( 12 calls) Parallel routines fft_scatt_xy : 3.53s CPU 3.60s WALL ( 62936 calls) fft_scatt_yz : 5.94s CPU 6.05s WALL ( 62936 calls) Hubbard U routines new_ns : 0.21s CPU 0.22s WALL ( 22 calls) vhpsi : 0.65s CPU 0.67s WALL ( 876 calls) PAW routines PAW_pot : 2.37s CPU 2.43s WALL ( 23 calls) PAW_symme : 0.02s CPU 0.02s WALL ( 45 calls) PWSCF : 1m11.40s CPU 1m19.12s WALL This run was terminated on: 13:13:37 21Nov2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=