Program PWSCF v.7.1 starts on 12Jan2023 at 10:55:40 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 6 processors MPI processes distributed on 1 nodes 7852 MiB available memory on the printing compute node when the environment starts Reading input from NiOHOpthp.in Warning: card * ignored 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) = 4 Message from routine iosys: calculation=vc-relax: ion dynamics sd ignored, 'bfgs' assumed File NiOHOpthp/NiOHOpthp.update deleted, as requested File NiOHOpthp/NiOHOpthp.bfgs deleted, as requested file Ni.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead First shells distances (in Bohr): shell: 1 0.000000 shell: 2 3.999468 shell: 3 3.999471 shell: 4 5.133273 shell: 5 5.133313 shell: 6 5.981943 shell: 7 5.982007 i j dist (Bohr) stan-stan stan-bac bac-bac bac-stan 1 1 0.00000000 V = 7.0882 0.0000 0.0000 0.0000 1 2 6.15519520 V = 0.0307 0.0000 0.0000 0.0000 1 3 5.13327250 V = 0.4070 0.0000 0.0000 0.0000 1 4 7.69445732 V = 0.2469 0.0000 0.0000 0.0000 1 5 3.99947061 V = 0.2469 0.0000 0.0000 0.0000 1 7 5.13327250 V = 0.4070 0.0000 0.0000 0.0000 1 8 6.15519520 V = 0.0307 0.0000 0.0000 0.0000 1 9 3.99947061 V = 0.2469 0.0000 0.0000 0.0000 1 10 7.69445732 V = 0.2469 0.0000 0.0000 0.0000 1 12 6.15519520 V = 0.0307 0.0000 0.0000 0.0000 1 13 5.13327250 V = 0.4070 0.0000 0.0000 0.0000 1 14 7.69445732 V = 0.2469 0.0000 0.0000 0.0000 1 15 3.99947061 V = 0.2469 0.0000 0.0000 0.0000 1 23 6.15521294 V = 0.0307 0.0000 0.0000 0.0000 1 25 7.69444276 V = 0.2469 0.0000 0.0000 0.0000 1 28 5.13331348 V = 0.4070 0.0000 0.0000 0.0000 1 30 3.99946788 V = 0.2469 0.0000 0.0000 0.0000 1 52 5.13331348 V = 0.4070 0.0000 0.0000 0.0000 1 54 3.99946788 V = 0.2469 0.0000 0.0000 0.0000 1 57 6.15521294 V = 0.0307 0.0000 0.0000 0.0000 1 59 7.69444276 V = 0.2469 0.0000 0.0000 0.0000 1 67 5.13327250 V = 0.4070 0.0000 0.0000 0.0000 1 68 6.15519520 V = 0.0307 0.0000 0.0000 0.0000 1 69 3.99947061 V = 0.2469 0.0000 0.0000 0.0000 1 70 7.69445732 V = 0.2469 0.0000 0.0000 0.0000 2 1 6.15519520 V = 0.0307 0.0000 0.0000 0.0000 2 2 0.00000000 V = 5.0803 0.0000 0.0000 0.0000 2 3 3.68930285 V = 0.8752 0.0000 0.0000 0.0000 2 4 1.78085074 V = 0.6425 0.0000 0.0000 0.0000 2 5 4.62634307 V = 0.3699 0.0000 0.0000 0.0000 2 28 3.68928597 V = 0.8752 0.0000 0.0000 0.0000 2 30 4.62628179 V = 0.3699 0.0000 0.0000 0.0000 2 71 5.13327250 V = 0.4070 0.0000 0.0000 0.0000 2 81 6.15521294 V = 0.0307 0.0000 0.0000 0.0000 2 83 3.68928597 V = 0.8752 0.0000 0.0000 0.0000 2 85 4.62628179 V = 0.3699 0.0000 0.0000 0.0000 2 86 5.13331348 V = 0.4070 0.0000 0.0000 0.0000 2 126 6.15519520 V = 0.0307 0.0000 0.0000 0.0000 2 131 5.13327250 V = 0.4070 0.0000 0.0000 0.0000 3 1 5.13327250 V = 0.4070 0.0000 0.0000 0.0000 3 2 3.68930285 V = 0.8752 0.0000 0.0000 0.0000 3 3 0.00000000 V = 5.0803 0.0000 0.0000 0.0000 3 4 4.62634307 V = 0.3699 0.0000 0.0000 0.0000 3 5 1.78085074 V = 0.6425 0.0000 0.0000 0.0000 3 57 3.68928597 V = 0.8752 0.0000 0.0000 0.0000 3 59 4.62628179 V = 0.3699 0.0000 0.0000 0.0000 3 71 6.15519520 V = 0.0307 0.0000 0.0000 0.0000 3 111 5.13331348 V = 0.4070 0.0000 0.0000 0.0000 3 112 3.68928597 V = 0.8752 0.0000 0.0000 0.0000 3 114 4.62628179 V = 0.3699 0.0000 0.0000 0.0000 3 116 6.15521294 V = 0.0307 0.0000 0.0000 0.0000 3 126 5.13327250 V = 0.4070 0.0000 0.0000 0.0000 3 131 6.15519520 V = 0.0307 0.0000 0.0000 0.0000 4 1 7.69445732 V = 0.2469 0.0000 0.0000 0.0000 4 2 1.78085074 V = 0.6425 0.0000 0.0000 0.0000 4 3 4.62634307 V = 0.3699 0.0000 0.0000 0.0000 4 4 0.00000000 V = 7.9998 0.0000 0.0000 0.0000 4 5 5.96137598 V = 0.1050 0.0000 0.0000 0.0000 4 28 4.62628179 V = 0.3699 0.0000 0.0000 0.0000 4 30 5.96129131 V = 0.1050 0.0000 0.0000 0.0000 4 71 3.99947061 V = 0.2469 0.0000 0.0000 0.0000 4 81 7.69444276 V = 0.2469 0.0000 0.0000 0.0000 4 83 4.62628179 V = 0.3699 0.0000 0.0000 0.0000 4 85 5.96129131 V = 0.1050 0.0000 0.0000 0.0000 4 86 3.99946788 V = 0.2469 0.0000 0.0000 0.0000 4 126 7.69445732 V = 0.2469 0.0000 0.0000 0.0000 4 131 3.99947061 V = 0.2469 0.0000 0.0000 0.0000 5 1 3.99947061 V = 0.2469 0.0000 0.0000 0.0000 5 2 4.62634307 V = 0.3699 0.0000 0.0000 0.0000 5 3 1.78085074 V = 0.6425 0.0000 0.0000 0.0000 5 4 5.96137598 V = 0.1050 0.0000 0.0000 0.0000 5 5 0.00000000 V = 7.9998 0.0000 0.0000 0.0000 5 57 4.62628179 V = 0.3699 0.0000 0.0000 0.0000 5 59 5.96129131 V = 0.1050 0.0000 0.0000 0.0000 5 71 7.69445732 V = 0.2469 0.0000 0.0000 0.0000 5 111 3.99946788 V = 0.2469 0.0000 0.0000 0.0000 5 112 4.62628179 V = 0.3699 0.0000 0.0000 0.0000 5 114 5.96129131 V = 0.1050 0.0000 0.0000 0.0000 5 116 7.69444276 V = 0.2469 0.0000 0.0000 0.0000 5 126 3.99947061 V = 0.2469 0.0000 0.0000 0.0000 5 131 7.69445732 V = 0.2469 0.0000 0.0000 0.0000 R & G space division: proc/nbgrp/npool/nimage = 6 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 427 214 63 26007 9204 1503 Max 428 215 64 26012 9207 1508 Sum 2563 1285 379 156049 55229 9029 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 5.9820 a.u. unit-cell volume = 275.5831 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 (up: 17.00, down: 15.00) number of Kohn-Sham states= 17 kinetic-energy cutoff = 130.0000 Ry charge density cutoff = 1040.0000 Ry scf convergence threshold = 1.0E-05 mixing beta = 0.7000 number of iterations used = 8 local-TF mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-03 press convergence thresh. = 5.0E-01 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 50 Hubbard projectors: ortho-atomic Internal variables: lda_plus_u =T, lda_plus_u_kind = 2 celldm(1)= 5.982007 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.499995 -0.866028 -0.000001 ) a(2) = ( 0.499995 0.866028 0.000001 ) a(3) = ( 0.000000 0.000002 1.486567 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000011 -0.577348 0.000001 ) b(2) = ( 1.000011 0.577348 -0.000001 ) b(3) = ( 0.000000 -0.000001 0.672691 ) PseudoPot. # 1 for Ni read from file: ./qe-7.1/pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 6e86b733589c3ad8389697b807d86aa7 Pseudo is Projector augmented-wave + core cor, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1195 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 H read from file: ./qe-7.1/pseudo/H.pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: f52b6d4d1c606e5624b1dc7b2218f220 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: ./qe-7.1/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 0234752ac141de4415c5fc33072bef88 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 18.00 58.69300 Ni( 1.00) H 1.00 1.00790 H ( 1.00) O 6.00 15.99900 O ( 1.00) Starting charge structure atomic species charge Ni 2.000 H 0.000 O 0.000 Starting magnetic structure atomic species magnetization Ni 1.000 H 0.000 O 0.000 4 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( -0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.4999947 0.2886758 0.8517118 ) 3 H tau( 3) = ( 0.4999947 -0.2886742 0.6348547 ) 4 O tau( 4) = ( 0.4999947 0.2886826 1.1494131 ) 5 O tau( 5) = ( 0.4999947 -0.2886810 0.3371535 ) -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 H 0.912 6.05 H 0.000 15.18 O 0.000 31.01 O 0.993 25.63 O 1.989 20.74 Ni 0.000 1149.49 Ni 1.794 356.66 Ni 6.546 257.56 Ni 6.292 283.75 Values used: atom Coordination number R0_AB[au] C6 C8 Ni 3.934 3.162 355.16 29759.44 H 1.013 2.062 6.17 74.58 H 1.013 2.062 6.17 74.58 O 2.763 2.345 20.74 418.58 O 2.763 2.345 20.74 418.58 Molecular C6 ( Ry / a.u.^6 ) = 1042.68 number of k points= 57 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 -0.0000002 0.2242304), wk = 0.0104167 k( 3) = ( 0.1250013 0.0721685 -0.0000001), wk = 0.0208333 k( 4) = ( 0.1250013 0.0721683 0.2242303), wk = 0.0208333 k( 5) = ( 0.1250013 0.0721688 -0.2242304), wk = 0.0208333 k( 6) = ( 0.2500027 0.1443371 -0.0000002), wk = 0.0208333 k( 7) = ( 0.2500027 0.1443368 0.2242302), wk = 0.0208333 k( 8) = ( 0.2500027 0.1443373 -0.2242305), wk = 0.0208333 k( 9) = ( 0.3750040 0.2165056 -0.0000002), wk = 0.0208333 k( 10) = ( 0.3750040 0.2165053 0.2242301), wk = 0.0208333 k( 11) = ( 0.3750040 0.2165058 -0.2242306), wk = 0.0208333 k( 12) = ( -0.5000053 -0.2886741 0.0000003), wk = 0.0104167 k( 13) = ( -0.5000053 -0.2886744 0.2242307), wk = 0.0208333 k( 14) = ( 0.2500027 0.0000000 0.0000000), wk = 0.0104167 k( 15) = ( 0.2500027 -0.0000002 0.2242304), wk = 0.0208333 k( 16) = ( 0.3750040 0.0721685 -0.0000001), wk = 0.0208333 k( 17) = ( 0.3750040 0.0721683 0.2242303), wk = 0.0208333 k( 18) = ( 0.3750040 0.0721688 -0.2242304), wk = 0.0208333 k( 19) = ( 0.5000053 0.1443371 -0.0000002), wk = 0.0208333 k( 20) = ( 0.5000053 0.1443368 0.2242302), wk = 0.0208333 k( 21) = ( 0.5000053 0.1443373 -0.2242305), wk = 0.0208333 k( 22) = ( -0.3750040 -0.3608426 0.0000004), wk = 0.0208333 k( 23) = ( -0.3750040 -0.3608429 0.2242307), wk = 0.0208333 k( 24) = ( -0.3750040 -0.3608424 -0.2242300), wk = 0.0208333 k( 25) = ( -0.2500027 -0.2886741 0.0000003), wk = 0.0208333 k( 26) = ( -0.2500027 -0.2886744 0.2242307), wk = 0.0208333 k( 27) = ( -0.2500027 -0.2886739 -0.2242300), wk = 0.0208333 k( 28) = ( -0.1250013 -0.2165056 0.0000002), wk = 0.0208333 k( 29) = ( -0.1250013 -0.2165058 0.2242306), wk = 0.0208333 k( 30) = ( -0.1250013 -0.2165053 -0.2242301), wk = 0.0208333 k( 31) = ( 0.0000000 -0.1443371 0.0000002), wk = 0.0104167 k( 32) = ( 0.0000000 -0.1443373 0.2242305), wk = 0.0104167 k( 33) = ( 0.0000000 -0.1443368 -0.2242302), wk = 0.0104167 k( 34) = ( 0.5000053 0.0000000 0.0000000), wk = 0.0104167 k( 35) = ( 0.5000053 -0.0000002 0.2242304), wk = 0.0208333 k( 36) = ( 0.6250067 0.0721685 -0.0000001), wk = 0.0208333 k( 37) = ( 0.6250067 0.0721683 0.2242303), wk = 0.0208333 k( 38) = ( 0.6250067 0.0721688 -0.2242304), wk = 0.0208333 k( 39) = ( -0.2500027 -0.4330112 0.0000005), wk = 0.0208333 k( 40) = ( -0.2500027 -0.4330114 0.2242308), wk = 0.0208333 k( 41) = ( -0.2500027 -0.4330109 -0.2242299), wk = 0.0208333 k( 42) = ( -0.1250013 -0.3608426 0.0000004), wk = 0.0208333 k( 43) = ( -0.1250013 -0.3608429 0.2242307), wk = 0.0208333 k( 44) = ( -0.1250013 -0.3608424 -0.2242300), wk = 0.0208333 k( 45) = ( 0.0000000 -0.2886741 0.0000003), wk = 0.0104167 k( 46) = ( 0.0000000 -0.2886744 0.2242307), wk = 0.0104167 k( 47) = ( 0.0000000 -0.2886739 -0.2242300), wk = 0.0104167 k( 48) = ( 0.7500080 0.0000000 0.0000000), wk = 0.0104167 k( 49) = ( 0.7500080 -0.0000002 0.2242304), wk = 0.0208333 k( 50) = ( -0.1250013 -0.5051797 0.0000006), wk = 0.0208333 k( 51) = ( -0.1250013 -0.5051799 0.2242309), wk = 0.0208333 k( 52) = ( -0.1250013 -0.5051794 -0.2242298), wk = 0.0208333 k( 53) = ( 0.0000000 -0.4330112 0.0000005), wk = 0.0104167 k( 54) = ( 0.0000000 -0.4330114 0.2242308), wk = 0.0104167 k( 55) = ( 0.0000000 -0.4330109 -0.2242299), wk = 0.0104167 k( 56) = ( -1.0000107 0.0000000 0.0000000), wk = 0.0052083 k( 57) = ( -1.0000107 -0.0000002 0.2242304), wk = 0.0104167 Dense grid: 156049 G-vectors FFT dimensions: ( 64, 64, 96) Smooth grid: 55229 G-vectors FFT dimensions: ( 45, 45, 72) Estimated max dynamical RAM per process > 184.24 MB Estimated total dynamical RAM > 1.08 GB Generating pointlists ... new r_m : 0.2758 (alat units) 1.6498 (a.u.) for type 1 new r_m : 0.1228 (alat units) 0.7346 (a.u.) for type 2 new r_m : 0.1228 (alat units) 0.7346 (a.u.) for type 3 Initial potential from superposition of free atoms starting charge 29.9998, renormalised to 32.0000 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 1 = 2.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 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 occupation matrix ns (before diag.): 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 SPIN 2 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors (columns): 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 occupation matrix ns (before diag.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.50000 0.50000 1.00000 Atomic magnetic moment for atom 2 = 0.00000 SPIN 1 eigenvalues: 0.500 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.500 SPIN 2 eigenvalues: 0.500 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.500 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.50000 0.50000 1.00000 Atomic magnetic moment for atom 3 = 0.00000 SPIN 1 eigenvalues: 0.500 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.500 SPIN 2 eigenvalues: 0.500 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.500 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 4 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.00000 2.00000 4.00000 Atomic magnetic moment for atom 5 = 0.00000 SPIN 1 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 Number of occupied Hubbard levels = 18.0000 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 20 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 6.7 secs Self-consistent Calculation iteration # 1 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.88315 3.46472 8.34787 Atomic magnetic moment for atom 1 = 1.41843 SPIN 1 eigenvalues: 0.973 0.974 0.974 0.981 0.981 eigenvectors (columns): 1.000 0.000 -0.022 -0.010 0.000 0.000 -0.837 -0.000 -0.000 0.547 0.013 -0.000 0.830 -0.557 -0.000 -0.020 0.000 -0.557 -0.830 -0.000 -0.000 0.547 0.000 -0.000 0.837 occupation matrix ns (before diag.): 0.973 -0.000 0.000 0.000 0.000 -0.000 0.976 -0.000 0.000 0.003 0.000 -0.000 0.976 0.003 0.000 0.000 0.000 0.003 0.979 -0.000 0.000 0.003 0.000 -0.000 0.979 SPIN 2 eigenvalues: 0.271 0.319 0.942 0.962 0.970 eigenvectors (columns): -0.083 0.000 0.000 0.177 0.981 -0.000 -0.824 0.567 0.000 -0.000 -0.832 0.000 0.000 -0.554 0.030 -0.548 -0.000 -0.000 0.814 -0.193 0.000 -0.567 -0.824 -0.000 0.000 occupation matrix ns (before diag.): 0.965 -0.000 -0.047 -0.033 0.000 -0.000 0.519 -0.000 0.000 -0.291 -0.047 -0.000 0.483 -0.316 0.000 -0.033 0.000 -0.316 0.755 -0.000 0.000 -0.291 0.000 -0.000 0.742 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.25486 0.25641 0.51127 Atomic magnetic moment for atom 2 = -0.00155 SPIN 1 eigenvalues: 0.255 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.255 SPIN 2 eigenvalues: 0.256 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.256 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.25486 0.25641 0.51127 Atomic magnetic moment for atom 3 = -0.00155 SPIN 1 eigenvalues: 0.255 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.255 SPIN 2 eigenvalues: 0.256 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.256 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.60643 2.51492 5.12134 Atomic magnetic moment for atom 4 = 0.09151 SPIN 1 eigenvalues: 0.817 0.895 0.895 eigenvectors (columns): -1.000 0.003 0.000 -0.000 0.000 -1.000 0.003 1.000 0.000 occupation matrix ns (before diag.): 0.817 -0.000 0.000 -0.000 0.895 -0.000 0.000 -0.000 0.895 SPIN 2 eigenvalues: 0.807 0.852 0.856 eigenvectors (columns): 1.000 0.000 -0.001 0.000 -1.000 -0.000 0.001 -0.000 1.000 occupation matrix ns (before diag.): 0.807 -0.000 -0.000 -0.000 0.852 -0.000 -0.000 -0.000 0.856 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.60643 2.51492 5.12134 Atomic magnetic moment for atom 5 = 0.09151 SPIN 1 eigenvalues: 0.817 0.895 0.895 eigenvectors (columns): -1.000 0.003 0.000 -0.000 0.000 -1.000 0.003 1.000 0.000 occupation matrix ns (before diag.): 0.817 -0.000 0.000 -0.000 0.895 -0.000 0.000 -0.000 0.895 SPIN 2 eigenvalues: 0.807 0.852 0.856 eigenvectors (columns): 1.000 0.000 -0.001 0.000 -1.000 -0.000 0.001 -0.000 1.000 occupation matrix ns (before diag.): 0.807 -0.000 -0.000 -0.000 0.852 -0.000 -0.000 -0.000 0.856 Number of occupied Hubbard levels = 19.6131 total cpu time spent up to now is 18.9 secs total energy = -513.71324319 Ry estimated scf accuracy < 12.20366334 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.08 Bohr mag/cell iteration # 2 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 28.3 secs total energy = -514.07019357 Ry estimated scf accuracy < 2.30590418 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 3 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.21E-03, avg # of iterations = 1.5 total cpu time spent up to now is 36.9 secs total energy = -514.30232736 Ry estimated scf accuracy < 0.25773324 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 4 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 46.3 secs total energy = -514.31923356 Ry estimated scf accuracy < 0.04753323 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 5 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.9 secs total energy = -514.33056019 Ry estimated scf accuracy < 0.00595499 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 6 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 4.4 total cpu time spent up to now is 71.6 secs total energy = -514.33268721 Ry estimated scf accuracy < 0.00035179 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 7 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.8 total cpu time spent up to now is 81.3 secs total energy = -514.33274097 Ry estimated scf accuracy < 0.00011353 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 8 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 2.4 total cpu time spent up to now is 92.3 secs total energy = -514.33281983 Ry estimated scf accuracy < 0.00002883 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 9 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.01E-08, avg # of iterations = 2.1 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.276) charge= 15.5396 magn= 1.8272 atom 2 (R=0.123) charge= 0.3840 magn= -0.0001 atom 3 (R=0.123) charge= 0.3840 magn= -0.0001 atom 4 (R=0.123) charge= 1.8138 magn= 0.0242 atom 5 (R=0.123) charge= 1.8138 magn= 0.0242 total cpu time spent up to now is 101.7 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99360 3.13805 8.13166 Atomic magnetic moment for atom 1 = 1.85555 SPIN 1 eigenvalues: 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 -0.007 -1.000 0.000 -0.002 0.640 -0.000 -0.000 -0.768 -0.000 0.000 0.641 -0.006 -0.000 0.768 0.000 0.768 -0.004 0.000 -0.641 0.768 -0.000 0.000 0.640 0.000 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.071 0.071 0.998 0.999 0.999 eigenvectors (columns): -0.014 -0.000 -1.000 0.000 0.010 0.000 -0.804 -0.000 -0.594 0.000 -0.797 -0.000 0.006 -0.000 -0.605 -0.604 -0.000 0.016 0.000 0.796 0.000 -0.594 0.000 0.804 -0.000 occupation matrix ns (before diag.): 0.998 -0.000 -0.011 -0.008 0.000 -0.000 0.399 -0.000 0.000 -0.443 -0.011 -0.000 0.410 -0.446 0.000 -0.008 0.000 -0.446 0.660 -0.000 0.000 -0.443 0.000 -0.000 0.672 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28425 0.28505 0.56930 Atomic magnetic moment for atom 2 = -0.00080 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28425 0.28505 0.56930 Atomic magnetic moment for atom 3 = -0.00080 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70319 2.64878 5.35197 Atomic magnetic moment for atom 4 = 0.05441 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): -1.000 -0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 0.000 -0.000 0.932 -0.000 0.000 -0.000 0.932 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70319 2.64878 5.35197 Atomic magnetic moment for atom 5 = 0.05441 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): -1.000 -0.000 0.000 -0.000 1.000 -0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 0.000 -0.000 0.932 -0.000 0.000 -0.000 0.932 Number of occupied Hubbard levels = 19.9742 Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 3.2065 9.8024 ! total energy = -514.33283813 Ry estimated scf accuracy < 0.00000881 Ry The total energy is the sum of the following terms: one-electron contribution = -326.82009429 Ry hartree contribution = 177.33811036 Ry xc contribution = -50.86259825 Ry ewald contribution = -204.34417651 Ry DFT-D3 Dispersion = -0.04381356 Ry Hubbard energy = 0.48668651 Ry one-center paw contrib. = -110.08695239 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00007312 0.00024620 atom 3 type 2 force = 0.00000000 -0.00007312 -0.00024620 atom 4 type 3 force = 0.00000000 -0.00033855 -0.00029122 atom 5 type 3 force = 0.00000000 0.00033855 0.00029122 Total force = 0.000729 Total SCF correction = 0.001520 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -6.77 -0.00003487 0.00000000 0.00000000 -5.13 0.00 0.00 0.00000000 -0.00004639 0.00000155 0.00 -6.82 0.23 0.00000000 0.00000155 -0.00005682 0.00 0.23 -8.36 BFGS Geometry Optimization Energy error = 0.0E+00 Ry Gradient error = 3.4E-04 Ry/Bohr Cell gradient error = 8.4E+00 kbar number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -514.3328362545 Ry new trust radius = 0.0047187625 bohr new conv_thr = 0.0000100000 Ry new unit-cell volume = 274.63267 a.u.^3 ( 40.69636 Ang^3 ) density = 3.78273 g/cm^3 CELL_PARAMETERS (angstrom) 1.581373666 -2.738269511 -0.000108976 1.581373666 2.738269511 0.000108976 -0.000000000 0.000187117 4.699102416 ATOMIC_POSITIONS (crystal) Ni 0.0000000000 0.0000000000 -0.0000000000 H 0.3333270188 0.6666729812 0.5729663904 H 0.6666729812 0.3333270188 0.4270336096 O 0.3333630062 0.6666369938 0.7731669137 O 0.6666369938 0.3333630062 0.2268330863 Writing config-only to output data dir NiOHOpthp/NiOHOpthp.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 31.89618, renormalised to 32.00000 Generating pointlists ... Atomic wfc used for Hubbard projectors are orthogonalized total cpu time spent up to now is 167.7 secs Self-consistent Calculation iteration # 1 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.3 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99382 3.15425 8.14807 Atomic magnetic moment for atom 1 = 1.83957 SPIN 1 eigenvalues: 0.998 0.998 0.999 1.000 1.000 eigenvectors (columns): -0.001 -0.000 1.000 0.000 0.000 -0.000 0.693 0.000 -0.721 0.000 -0.692 -0.000 -0.000 -0.000 -0.722 -0.722 -0.000 -0.001 0.000 0.692 -0.000 0.721 -0.000 0.693 -0.000 occupation matrix ns (before diag.): 0.999 -0.000 -0.000 -0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 -0.000 -0.000 0.999 -0.001 0.000 -0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.079 0.079 0.999 0.999 0.999 eigenvectors (columns): -0.000 0.013 1.000 0.000 0.009 -0.804 -0.000 0.000 -0.595 0.000 -0.000 0.796 -0.004 -0.000 -0.605 -0.000 0.605 -0.015 0.000 0.796 -0.595 -0.000 -0.000 0.804 -0.000 occupation matrix ns (before diag.): 0.998 -0.000 -0.009 -0.007 0.000 -0.000 0.404 -0.000 0.000 -0.440 -0.009 -0.000 0.415 -0.443 0.000 -0.007 0.000 -0.443 0.663 -0.000 0.000 -0.440 0.000 -0.000 0.674 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.27971 0.28048 0.56019 Atomic magnetic moment for atom 2 = -0.00076 SPIN 1 eigenvalues: 0.280 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.280 SPIN 2 eigenvalues: 0.280 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.280 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.27971 0.28048 0.56019 Atomic magnetic moment for atom 3 = -0.00076 SPIN 1 eigenvalues: 0.280 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.280 SPIN 2 eigenvalues: 0.280 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.280 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70851 2.64760 5.35611 Atomic magnetic moment for atom 4 = 0.06090 SPIN 1 eigenvalues: 0.800 0.954 0.954 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.800 -0.000 -0.000 -0.000 0.954 -0.000 -0.000 -0.000 0.954 SPIN 2 eigenvalues: 0.789 0.929 0.929 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.789 -0.000 -0.000 -0.000 0.929 -0.000 -0.000 -0.000 0.929 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70851 2.64760 5.35611 Atomic magnetic moment for atom 5 = 0.06090 SPIN 1 eigenvalues: 0.800 0.954 0.954 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.800 -0.000 -0.000 -0.000 0.954 -0.000 -0.000 -0.000 0.954 SPIN 2 eigenvalues: 0.789 0.929 0.929 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.789 -0.000 -0.000 -0.000 0.929 -0.000 -0.000 -0.000 0.929 Number of occupied Hubbard levels = 19.9807 total cpu time spent up to now is 185.5 secs total energy = -514.32757705 Ry estimated scf accuracy < 0.00511196 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 2 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 4.1 total cpu time spent up to now is 199.4 secs total energy = -514.33300595 Ry estimated scf accuracy < 0.00460388 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 3 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 208.3 secs total energy = -514.33282574 Ry estimated scf accuracy < 0.00163389 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 4 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 2.2 total cpu time spent up to now is 216.9 secs total energy = -514.33284037 Ry estimated scf accuracy < 0.00054792 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 5 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 1.3 total cpu time spent up to now is 225.1 secs total energy = -514.33280454 Ry estimated scf accuracy < 0.00034002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 6 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.1 total cpu time spent up to now is 233.8 secs total energy = -514.33273210 Ry estimated scf accuracy < 0.00017480 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 7 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.46E-07, avg # of iterations = 2.3 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.276) charge= 15.5401 magn= 1.8269 atom 2 (R=0.123) charge= 0.3856 magn= -0.0000 atom 3 (R=0.123) charge= 0.3856 magn= -0.0000 atom 4 (R=0.123) charge= 1.8142 magn= 0.0243 atom 5 (R=0.123) charge= 1.8142 magn= 0.0243 total cpu time spent up to now is 244.9 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99354 3.13866 8.13220 Atomic magnetic moment for atom 1 = 1.85488 SPIN 1 eigenvalues: 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 -0.003 1.000 0.000 0.001 0.640 -0.000 0.000 -0.769 0.000 0.000 0.640 0.003 -0.000 -0.769 0.000 0.769 0.002 0.000 0.640 0.769 -0.000 -0.000 0.640 -0.000 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.072 0.072 0.998 0.999 0.999 eigenvectors (columns): 0.000 -0.007 -1.000 0.000 0.004 -0.801 -0.000 -0.000 -0.599 0.000 0.000 -0.795 0.003 -0.000 -0.606 0.000 -0.606 0.008 0.000 0.795 -0.599 -0.000 0.000 0.801 -0.000 occupation matrix ns (before diag.): 0.998 -0.000 -0.005 -0.004 0.000 -0.000 0.404 -0.000 0.000 -0.445 -0.005 -0.000 0.413 -0.447 0.000 -0.004 0.000 -0.447 0.658 -0.000 0.000 -0.445 0.000 -0.000 0.666 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28427 0.28502 0.56929 Atomic magnetic moment for atom 2 = -0.00075 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28427 0.28502 0.56929 Atomic magnetic moment for atom 3 = -0.00075 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70366 2.64904 5.35270 Atomic magnetic moment for atom 4 = 0.05462 SPIN 1 eigenvalues: 0.797 0.954 0.954 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.797 -0.000 -0.000 -0.000 0.954 -0.000 -0.000 -0.000 0.954 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70366 2.64904 5.35270 Atomic magnetic moment for atom 5 = 0.05462 SPIN 1 eigenvalues: 0.797 0.954 0.954 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.797 -0.000 -0.000 -0.000 0.954 -0.000 -0.000 -0.000 0.954 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 Number of occupied Hubbard levels = 19.9762 Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 3.2571 9.8558 ! total energy = -514.33276393 Ry estimated scf accuracy < 0.00000546 Ry The total energy is the sum of the following terms: one-electron contribution = -326.34835104 Ry hartree contribution = 177.13168159 Ry xc contribution = -50.86580765 Ry ewald contribution = -204.60658205 Ry DFT-D3 Dispersion = -0.04378966 Ry Hubbard energy = 0.48665289 Ry one-center paw contrib. = -110.08656802 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00003689 -0.00336629 atom 3 type 2 force = 0.00000000 -0.00003689 0.00336629 atom 4 type 3 force = 0.00000000 -0.00018779 -0.00600728 atom 5 type 3 force = 0.00000000 0.00018779 0.00600728 Total force = 0.009742 Total SCF correction = 0.001329 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.41 0.00001995 -0.00000000 0.00000000 2.93 -0.00 0.00 0.00000000 0.00001831 -0.00000057 0.00 2.69 -0.08 0.00000000 -0.00000057 -0.00004656 0.00 -0.08 -6.85 Energy error = 7.4E-05 Ry Gradient error = 6.0E-03 Ry/Bohr Cell gradient error = 6.9E+00 kbar number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -514.3328362545 Ry enthalpy new = -514.3327620651 Ry CASE: enthalpy _new > enthalpy _old new trust radius = 0.0009030331 bohr new conv_thr = 0.0000100000 Ry new unit-cell volume = 275.40097 a.u.^3 ( 40.81021 Ang^3 ) density = 3.77217 g/cm^3 CELL_PARAMETERS (angstrom) 1.582489659 -2.740840452 -0.000023282 1.582489659 2.740840452 0.000023282 -0.000000000 0.000040019 4.704508237 ATOMIC_POSITIONS (crystal) Ni 0.0000000000 0.0000000000 -0.0000000000 H 0.3333327253 0.6666672747 0.5729440044 H 0.6666672747 0.3333327253 0.4270559956 O 0.3333365865 0.6666634135 0.7731933935 O 0.6666634135 0.3333365865 0.2268066065 Writing config-only to output data dir NiOHOpthp/NiOHOpthp.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 32.08369, renormalised to 32.00000 Generating pointlists ... Atomic wfc used for Hubbard projectors are orthogonalized total cpu time spent up to now is 322.7 secs Self-consistent Calculation iteration # 1 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.2 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99281 3.12787 8.12069 Atomic magnetic moment for atom 1 = 1.86494 SPIN 1 eigenvalues: 0.998 0.998 0.998 0.999 0.999 eigenvectors (columns): -0.000 -0.013 1.000 0.003 -0.000 0.580 -0.000 0.000 -0.000 -0.815 0.000 0.580 0.010 -0.814 0.000 0.000 0.814 0.009 0.581 -0.000 0.815 -0.000 0.000 0.000 0.580 occupation matrix ns (before diag.): 0.998 -0.000 0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.998 -0.000 0.000 -0.001 0.000 -0.000 0.998 SPIN 2 eigenvalues: 0.067 0.067 0.997 0.998 0.998 eigenvectors (columns): -0.006 0.000 -1.000 0.000 0.004 -0.000 -0.800 -0.000 -0.600 0.000 -0.795 0.000 0.003 -0.000 -0.606 -0.606 0.000 0.007 0.000 0.795 -0.000 -0.600 0.000 0.800 -0.000 occupation matrix ns (before diag.): 0.997 -0.000 -0.005 -0.004 0.000 -0.000 0.402 -0.000 0.000 -0.447 -0.005 -0.000 0.410 -0.449 0.000 -0.004 0.000 -0.449 0.656 -0.000 0.000 -0.447 0.000 -0.000 0.664 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28786 0.28863 0.57649 Atomic magnetic moment for atom 2 = -0.00077 SPIN 1 eigenvalues: 0.288 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.288 SPIN 2 eigenvalues: 0.289 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.289 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28786 0.28863 0.57649 Atomic magnetic moment for atom 3 = -0.00077 SPIN 1 eigenvalues: 0.288 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.288 SPIN 2 eigenvalues: 0.289 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.289 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.69921 2.64866 5.34787 Atomic magnetic moment for atom 4 = 0.05056 SPIN 1 eigenvalues: 0.793 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.793 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.783 0.933 0.933 eigenvectors (columns): 1.000 -0.000 0.000 0.000 0.000 1.000 0.000 1.000 -0.000 occupation matrix ns (before diag.): 0.783 -0.000 -0.000 -0.000 0.933 -0.000 -0.000 -0.000 0.933 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.69921 2.64866 5.34787 Atomic magnetic moment for atom 5 = 0.05056 SPIN 1 eigenvalues: 0.793 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.793 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.783 0.933 0.933 eigenvectors (columns): 1.000 -0.000 0.000 0.000 0.000 1.000 0.000 1.000 -0.000 occupation matrix ns (before diag.): 0.783 -0.000 -0.000 -0.000 0.933 -0.000 -0.000 -0.000 0.933 Number of occupied Hubbard levels = 19.9694 total cpu time spent up to now is 341.9 secs total energy = -514.32974592 Ry estimated scf accuracy < 0.00271612 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 2 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 4.4 total cpu time spent up to now is 359.2 secs total energy = -514.33307796 Ry estimated scf accuracy < 0.00314552 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 3 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 1.9 total cpu time spent up to now is 369.2 secs total energy = -514.33293238 Ry estimated scf accuracy < 0.00122412 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 4 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.83E-06, avg # of iterations = 1.8 total cpu time spent up to now is 379.5 secs total energy = -514.33292977 Ry estimated scf accuracy < 0.00045559 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 5 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 1.1 total cpu time spent up to now is 389.3 secs total energy = -514.33290134 Ry estimated scf accuracy < 0.00030147 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 6 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 398.7 secs total energy = -514.33285709 Ry estimated scf accuracy < 0.00017546 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 7 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 409.6 secs total energy = -514.33284494 Ry estimated scf accuracy < 0.00004479 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 8 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 3.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.276) charge= 15.5401 magn= 1.8272 atom 2 (R=0.123) charge= 0.3843 magn= -0.0000 atom 3 (R=0.123) charge= 0.3843 magn= -0.0000 atom 4 (R=0.123) charge= 1.8138 magn= 0.0242 atom 5 (R=0.123) charge= 1.8138 magn= 0.0242 total cpu time spent up to now is 422.5 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99360 3.13831 8.13190 Atomic magnetic moment for atom 1 = 1.85529 SPIN 1 eigenvalues: 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 0.001 -1.000 0.000 -0.000 0.641 0.000 -0.000 -0.000 -0.767 0.000 -0.642 -0.001 -0.767 0.000 0.000 -0.767 -0.001 0.642 -0.000 0.767 0.000 0.000 0.000 0.641 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.072 0.072 0.998 0.999 0.999 eigenvectors (columns): 0.000 -0.004 -1.000 0.000 0.002 -0.799 -0.000 -0.000 -0.601 0.000 0.000 -0.796 0.002 -0.000 -0.605 0.000 -0.605 0.003 0.000 0.796 -0.601 -0.000 0.000 0.799 -0.000 occupation matrix ns (before diag.): 0.998 -0.000 -0.003 -0.002 0.000 -0.000 0.406 -0.000 0.000 -0.445 -0.003 -0.000 0.411 -0.447 0.000 -0.002 0.000 -0.447 0.659 -0.000 0.000 -0.445 0.000 -0.000 0.664 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28426 0.28501 0.56927 Atomic magnetic moment for atom 2 = -0.00075 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28426 0.28501 0.56927 Atomic magnetic moment for atom 3 = -0.00075 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70326 2.64882 5.35208 Atomic magnetic moment for atom 4 = 0.05443 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 -0.000 -0.000 0.000 0.000 1.000 0.000 1.000 -0.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70326 2.64882 5.35208 Atomic magnetic moment for atom 5 = 0.05443 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 -0.000 -0.000 0.000 0.000 1.000 0.000 1.000 -0.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 Number of occupied Hubbard levels = 19.9746 Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 3.2186 9.8106 ! total energy = -514.33285815 Ry estimated scf accuracy < 0.00000064 Ry The total energy is the sum of the following terms: one-electron contribution = -326.73936204 Ry hartree contribution = 177.30948214 Ry xc contribution = -50.86435111 Ry ewald contribution = -204.39435979 Ry DFT-D3 Dispersion = -0.04382028 Ry Hubbard energy = 0.48671911 Ry one-center paw contrib. = -110.08716616 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00001915 -0.00034320 atom 3 type 2 force = 0.00000000 -0.00001915 0.00034320 atom 4 type 3 force = 0.00000000 -0.00011435 -0.00031790 atom 5 type 3 force = 0.00000000 0.00011435 0.00031790 Total force = 0.000682 Total SCF correction = 0.002519 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.62 0.00001213 -0.00000000 -0.00000000 1.78 -0.00 -0.00 0.00000000 0.00001191 -0.00000057 0.00 1.75 -0.08 0.00000000 -0.00000057 0.00000899 0.00 -0.08 1.32 Energy error = 2.0E-05 Ry Gradient error = 3.4E-04 Ry/Bohr Cell gradient error = 1.8E+00 kbar number of scf cycles = 3 number of bfgs steps = 1 enthalpy old = -514.3328362545 Ry enthalpy new = -514.3328562736 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0003683682 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 275.43749 a.u.^3 ( 40.81563 Ang^3 ) density = 3.77167 g/cm^3 CELL_PARAMETERS (angstrom) 1.582665294 -2.741008338 -0.000007737 1.582665294 2.741008338 0.000007737 -0.000000000 0.000013331 4.704321856 ATOMIC_POSITIONS (crystal) Ni 0.0000000000 0.0000000000 -0.0000000000 H 0.3333301008 0.6666698992 0.5729167477 H 0.6666698992 0.3333301008 0.4270832523 O 0.3333507687 0.6666492313 0.7731589573 O 0.6666492313 0.3333507687 0.2268410427 Writing config-only to output data dir NiOHOpthp/NiOHOpthp.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 32.00398, renormalised to 32.00000 Generating pointlists ... Atomic wfc used for Hubbard projectors are orthogonalized total cpu time spent up to now is 503.6 secs Self-consistent Calculation iteration # 1 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99358 3.13782 8.13140 Atomic magnetic moment for atom 1 = 1.85575 SPIN 1 eigenvalues: 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 0.002 -1.000 0.002 -0.000 0.640 0.000 -0.000 -0.000 -0.769 0.000 -0.640 -0.003 -0.769 0.000 0.000 -0.769 -0.001 0.640 -0.000 0.769 0.000 0.000 0.000 0.640 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.071 0.071 0.998 0.999 0.999 eigenvectors (columns): 0.000 -0.003 -1.000 0.000 0.003 -0.799 -0.000 -0.000 -0.601 0.000 0.000 -0.796 0.001 -0.000 -0.605 0.000 -0.605 0.004 0.000 0.796 -0.601 -0.000 0.000 0.799 -0.000 occupation matrix ns (before diag.): 0.998 -0.000 -0.002 -0.002 0.000 -0.000 0.406 -0.000 0.000 -0.445 -0.002 -0.000 0.411 -0.447 0.000 -0.002 0.000 -0.447 0.659 -0.000 0.000 -0.445 0.000 -0.000 0.664 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28437 0.28512 0.56950 Atomic magnetic moment for atom 2 = -0.00075 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28437 0.28512 0.56950 Atomic magnetic moment for atom 3 = -0.00075 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70311 2.64888 5.35199 Atomic magnetic moment for atom 4 = 0.05424 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70311 2.64888 5.35199 Atomic magnetic moment for atom 5 = 0.05424 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 Number of occupied Hubbard levels = 19.9744 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.4 total cpu time spent up to now is 530.1 secs total energy = -514.33285232 Ry estimated scf accuracy < 0.00000729 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 2 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 3.2 total cpu time spent up to now is 545.6 secs total energy = -514.33286048 Ry estimated scf accuracy < 0.00000711 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 3 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 1.9 total cpu time spent up to now is 554.6 secs total energy = -514.33286043 Ry estimated scf accuracy < 0.00000274 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 4 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 562.8 secs total energy = -514.33286040 Ry estimated scf accuracy < 0.00000146 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 5 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 1.1 total cpu time spent up to now is 571.6 secs total energy = -514.33285980 Ry estimated scf accuracy < 0.00000095 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 6 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.8 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.276) charge= 15.5400 magn= 1.8271 atom 2 (R=0.123) charge= 0.3843 magn= -0.0000 atom 3 (R=0.123) charge= 0.3843 magn= -0.0000 atom 4 (R=0.123) charge= 1.8138 magn= 0.0242 atom 5 (R=0.123) charge= 1.8138 magn= 0.0242 total cpu time spent up to now is 585.2 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99360 3.13835 8.13195 Atomic magnetic moment for atom 1 = 1.85526 SPIN 1 eigenvalues: 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): 0.000 -0.001 1.000 0.001 0.000 -0.642 -0.000 0.000 -0.000 0.767 -0.000 0.642 0.001 -0.767 -0.000 -0.000 0.767 0.000 0.642 0.000 -0.767 -0.000 -0.000 0.000 -0.642 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.072 0.072 0.998 0.999 0.999 eigenvectors (columns): -0.002 -0.000 -1.000 0.000 0.001 0.000 -0.799 -0.000 -0.602 0.000 -0.797 -0.000 0.001 -0.000 -0.604 -0.604 -0.000 0.002 0.000 0.797 0.000 -0.602 0.000 0.799 -0.000 occupation matrix ns (before diag.): 0.998 -0.000 -0.002 -0.001 0.000 -0.000 0.407 -0.000 0.000 -0.446 -0.002 -0.000 0.410 -0.446 0.000 -0.001 0.000 -0.446 0.660 -0.000 0.000 -0.446 0.000 -0.000 0.663 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28423 0.28499 0.56921 Atomic magnetic moment for atom 2 = -0.00076 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28423 0.28499 0.56921 Atomic magnetic moment for atom 3 = -0.00076 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70330 2.64884 5.35214 Atomic magnetic moment for atom 4 = 0.05446 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70330 2.64884 5.35214 Atomic magnetic moment for atom 5 = 0.05446 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 Number of occupied Hubbard levels = 19.9747 Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 3.2149 9.5249 ! total energy = -514.33286059 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -326.72095369 Ry hartree contribution = 177.29748476 Ry xc contribution = -50.86388638 Ry ewald contribution = -204.40136954 Ry DFT-D3 Dispersion = -0.04382584 Ry Hubbard energy = 0.48669976 Ry one-center paw contrib. = -110.08700967 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000708 -0.00055859 atom 3 type 2 force = 0.00000000 -0.00000708 0.00055859 atom 4 type 3 force = 0.00000000 -0.00005488 0.00028906 atom 5 type 3 force = 0.00000000 0.00005488 -0.00028906 Total force = 0.000893 Total SCF correction = 0.000342 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.32 -0.00000145 -0.00000000 0.00000000 -0.21 -0.00 0.00 0.00000000 -0.00000100 -0.00000046 0.00 -0.15 -0.07 0.00000000 -0.00000046 0.00000889 0.00 -0.07 1.31 Energy error = 2.4E-06 Ry Gradient error = 5.6E-04 Ry/Bohr Cell gradient error = 1.3E+00 kbar number of scf cycles = 4 number of bfgs steps = 2 enthalpy old = -514.3328562736 Ry enthalpy new = -514.3328587207 Ry CASE: enthalpy _new < enthalpy _old new trust radius = 0.0008008911 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 275.47337 a.u.^3 ( 40.82094 Ang^3 ) density = 3.77118 g/cm^3 CELL_PARAMETERS (angstrom) 1.582744879 -2.740975812 0.000034978 1.582744879 2.740975812 -0.000034978 -0.000000000 -0.000060002 4.704753810 ATOMIC_POSITIONS (crystal) Ni 0.0000000000 0.0000000000 -0.0000000000 H 0.3333260306 0.6666739694 0.5728267824 H 0.6666739694 0.3333260306 0.4271732176 O 0.3333740065 0.6666259935 0.7731479583 O 0.6666259935 0.3333740065 0.2268520417 Writing config-only to output data dir NiOHOpthp/NiOHOpthp.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 32.00391, renormalised to 32.00000 Generating pointlists ... Atomic wfc used for Hubbard projectors are orthogonalized total cpu time spent up to now is 659.9 secs Self-consistent Calculation iteration # 1 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99358 3.13787 8.13145 Atomic magnetic moment for atom 1 = 1.85571 SPIN 1 eigenvalues: 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 -0.002 -1.000 0.000 -0.001 0.640 -0.000 -0.000 -0.768 -0.000 0.000 0.640 -0.002 -0.000 0.768 0.000 0.768 -0.001 0.000 -0.640 0.768 -0.000 0.000 0.640 0.000 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.071 0.071 0.998 0.999 0.999 eigenvectors (columns): -0.000 0.002 1.000 0.000 0.001 -0.799 -0.000 0.000 -0.602 0.000 -0.000 0.797 -0.001 -0.000 -0.604 -0.000 0.604 -0.002 0.000 0.797 -0.602 -0.000 -0.000 0.799 -0.000 occupation matrix ns (before diag.): 0.998 -0.000 -0.001 -0.001 0.000 -0.000 0.407 -0.000 0.000 -0.446 -0.001 -0.000 0.410 -0.446 0.000 -0.001 0.000 -0.446 0.660 -0.000 0.000 -0.446 0.000 -0.000 0.663 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28441 0.28517 0.56958 Atomic magnetic moment for atom 2 = -0.00076 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28441 0.28517 0.56958 Atomic magnetic moment for atom 3 = -0.00076 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70300 2.64873 5.35173 Atomic magnetic moment for atom 4 = 0.05427 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70300 2.64873 5.35173 Atomic magnetic moment for atom 5 = 0.05427 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 Number of occupied Hubbard levels = 19.9741 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.4 total cpu time spent up to now is 681.7 secs total energy = -514.33285455 Ry estimated scf accuracy < 0.00000617 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 2 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 3.5 total cpu time spent up to now is 697.3 secs total energy = -514.33286179 Ry estimated scf accuracy < 0.00000677 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 3 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.9 total cpu time spent up to now is 706.6 secs total energy = -514.33286141 Ry estimated scf accuracy < 0.00000263 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 4 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 715.8 secs total energy = -514.33286131 Ry estimated scf accuracy < 0.00000082 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 5 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 726.8 secs total energy = -514.33286138 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 6 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 3.1 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.276) charge= 15.5400 magn= 1.8271 atom 2 (R=0.123) charge= 0.3838 magn= -0.0000 atom 3 (R=0.123) charge= 0.3838 magn= -0.0000 atom 4 (R=0.123) charge= 1.8137 magn= 0.0242 atom 5 (R=0.123) charge= 1.8137 magn= 0.0242 total cpu time spent up to now is 739.7 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99360 3.13834 8.13194 Atomic magnetic moment for atom 1 = 1.85527 SPIN 1 eigenvalues: 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 0.001 -1.000 0.001 -0.000 0.642 0.000 -0.000 -0.000 -0.767 0.000 -0.642 -0.002 -0.767 0.000 0.000 -0.767 -0.000 0.642 -0.000 0.767 0.000 0.000 0.000 0.642 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.072 0.072 0.998 0.999 0.999 eigenvectors (columns): 0.001 0.000 1.000 0.000 0.002 0.000 -0.798 0.000 -0.602 0.000 0.797 0.000 0.000 -0.000 -0.604 0.604 0.000 -0.002 0.000 0.797 0.000 -0.602 -0.000 0.798 -0.000 occupation matrix ns (before diag.): 0.998 -0.000 -0.001 -0.001 0.000 -0.000 0.408 -0.000 0.000 -0.446 -0.001 -0.000 0.410 -0.446 0.000 -0.001 0.000 -0.446 0.661 -0.000 0.000 -0.446 0.000 -0.000 0.663 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28426 0.28502 0.56929 Atomic magnetic moment for atom 2 = -0.00076 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28426 0.28502 0.56929 Atomic magnetic moment for atom 3 = -0.00076 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70318 2.64873 5.35191 Atomic magnetic moment for atom 4 = 0.05445 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70318 2.64873 5.35191 Atomic magnetic moment for atom 5 = 0.05445 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 Number of occupied Hubbard levels = 19.9743 Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 3.2131 9.5215 ! total energy = -514.33286148 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -326.72986128 Ry hartree contribution = 177.30144843 Ry xc contribution = -50.86304060 Ry ewald contribution = -204.39729396 Ry DFT-D3 Dispersion = -0.04382598 Ry Hubbard energy = 0.48677569 Ry one-center paw contrib. = -110.08706378 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000564 0.00041532 atom 3 type 2 force = -0.00000000 0.00000564 -0.00041532 atom 4 type 3 force = 0.00000000 -0.00000323 -0.00044106 atom 5 type 3 force = 0.00000000 0.00000323 0.00044106 Total force = 0.000857 Total SCF correction = 0.000034 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.37 0.00000217 0.00000000 0.00000000 0.32 0.00 0.00 0.00000000 0.00000311 -0.00000036 0.00 0.46 -0.05 0.00000000 -0.00000036 0.00000228 0.00 -0.05 0.34 Energy error = 8.9E-07 Ry Gradient error = 4.4E-04 Ry/Bohr Cell gradient error = 4.6E-01 kbar bfgs converged in 5 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr, cell < 5.0E-01 kbar) End of BFGS Geometry Optimization Final enthalpy = -514.3328596079 Ry File NiOHOpthp/NiOHOpthp.bfgs deleted, as requested Begin final coordinates new unit-cell volume = 275.47337 a.u.^3 ( 40.82094 Ang^3 ) density = 3.77118 g/cm^3 CELL_PARAMETERS (angstrom) 1.582744879 -2.740975812 0.000034978 1.582744879 2.740975812 -0.000034978 -0.000000000 -0.000060002 4.704753810 ATOMIC_POSITIONS (crystal) Ni 0.0000000000 0.0000000000 -0.0000000000 H 0.3333260306 0.6666739694 0.5728267824 H 0.6666739694 0.3333260306 0.4271732176 O 0.3333740065 0.6666259935 0.7731479583 O 0.6666259935 0.3333740065 0.2268520417 End final coordinates Writing config-only to output data dir NiOHOpthp/NiOHOpthp.save/ Final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 427 214 63 25998 9198 1503 Max 428 215 64 26005 9201 1508 Sum 2563 1285 379 156001 55193 9029 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 5.9820 a.u. unit-cell volume = 275.4734 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 (up: 17.00, down: 15.00) number of Kohn-Sham states= 17 kinetic-energy cutoff = 130.0000 Ry charge density cutoff = 1040.0000 Ry scf convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 local-TF mixing press convergence thresh. = 5.0E-01 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Hubbard projectors: ortho-atomic Internal variables: lda_plus_u =T, lda_plus_u_kind = 2 celldm(1)= 5.982007 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.499992 -0.865879 0.000011 ) a(2) = ( 0.499992 0.865879 -0.000011 ) a(3) = ( -0.000000 -0.000019 1.486240 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000016 -0.577448 -0.000007 ) b(2) = ( 1.000016 0.577448 0.000007 ) b(3) = ( 0.000000 0.000009 0.672839 ) PseudoPot. # 1 for Ni read from file: ./qe-7.1/pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 6e86b733589c3ad8389697b807d86aa7 Pseudo is Projector augmented-wave + core cor, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1195 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 H read from file: ./qe-7.1/pseudo/H.pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: f52b6d4d1c606e5624b1dc7b2218f220 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: ./qe-7.1/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 0234752ac141de4415c5fc33072bef88 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 18.00 58.69300 Ni( 1.00) H 1.00 1.00790 H ( 1.00) O 6.00 15.99900 O ( 1.00) Starting charge structure atomic species charge Ni 2.000 H 0.000 O 0.000 Starting magnetic structure atomic species magnetization Ni 0.118 H -0.000 O 0.013 4 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 -0.0000000 ) 2 H tau( 2) = ( 0.4999918 0.2886281 0.8513543 ) 3 H tau( 3) = ( 0.4999918 -0.2886471 0.6348855 ) 4 O tau( 4) = ( 0.4999918 0.2885412 1.1490796 ) 5 O tau( 5) = ( 0.4999918 -0.2885602 0.3371602 ) -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 H 0.912 6.05 H 0.000 15.18 O 0.000 31.01 O 0.993 25.63 O 1.989 20.74 Ni 0.000 1149.49 Ni 1.794 356.66 Ni 6.546 257.56 Ni 6.292 283.75 Values used: atom Coordination number R0_AB[au] C6 C8 Ni 3.936 3.162 355.04 29750.16 H 1.013 2.062 6.17 74.58 H 1.013 2.062 6.17 74.58 O 2.764 2.345 20.74 418.58 O 2.764 2.345 20.74 418.58 Molecular C6 ( Ry / a.u.^6 ) = 1042.50 number of k points= 57 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000029 0.2242796), wk = 0.0104167 k( 3) = ( 0.1250020 0.0721810 0.0000009), wk = 0.0208333 k( 4) = ( 0.1250020 0.0721839 0.2242806), wk = 0.0208333 k( 5) = ( 0.1250020 0.0721781 -0.2242787), wk = 0.0208333 k( 6) = ( 0.2500041 0.1443620 0.0000018), wk = 0.0208333 k( 7) = ( 0.2500041 0.1443648 0.2242815), wk = 0.0208333 k( 8) = ( 0.2500041 0.1443591 -0.2242778), wk = 0.0208333 k( 9) = ( 0.3750061 0.2165430 0.0000028), wk = 0.0208333 k( 10) = ( 0.3750061 0.2165458 0.2242824), wk = 0.0208333 k( 11) = ( 0.3750061 0.2165401 -0.2242769), wk = 0.0208333 k( 12) = ( -0.5000082 -0.2887240 -0.0000037), wk = 0.0104167 k( 13) = ( -0.5000082 -0.2887211 0.2242760), wk = 0.0208333 k( 14) = ( 0.2500041 0.0000000 0.0000000), wk = 0.0104167 k( 15) = ( 0.2500041 0.0000029 0.2242796), wk = 0.0208333 k( 16) = ( 0.3750061 0.0721810 0.0000009), wk = 0.0208333 k( 17) = ( 0.3750061 0.0721839 0.2242806), wk = 0.0208333 k( 18) = ( 0.3750061 0.0721781 -0.2242787), wk = 0.0208333 k( 19) = ( 0.5000082 0.1443620 0.0000018), wk = 0.0208333 k( 20) = ( 0.5000082 0.1443648 0.2242815), wk = 0.0208333 k( 21) = ( 0.5000082 0.1443591 -0.2242778), wk = 0.0208333 k( 22) = ( -0.3750061 -0.3609049 -0.0000046), wk = 0.0208333 k( 23) = ( -0.3750061 -0.3609021 0.2242750), wk = 0.0208333 k( 24) = ( -0.3750061 -0.3609078 -0.2242842), wk = 0.0208333 k( 25) = ( -0.2500041 -0.2887240 -0.0000037), wk = 0.0208333 k( 26) = ( -0.2500041 -0.2887211 0.2242760), wk = 0.0208333 k( 27) = ( -0.2500041 -0.2887268 -0.2242833), wk = 0.0208333 k( 28) = ( -0.1250020 -0.2165430 -0.0000028), wk = 0.0208333 k( 29) = ( -0.1250020 -0.2165401 0.2242769), wk = 0.0208333 k( 30) = ( -0.1250020 -0.2165458 -0.2242824), wk = 0.0208333 k( 31) = ( 0.0000000 -0.1443620 -0.0000018), wk = 0.0104167 k( 32) = ( 0.0000000 -0.1443591 0.2242778), wk = 0.0104167 k( 33) = ( 0.0000000 -0.1443648 -0.2242815), wk = 0.0104167 k( 34) = ( 0.5000082 0.0000000 0.0000000), wk = 0.0104167 k( 35) = ( 0.5000082 0.0000029 0.2242796), wk = 0.0208333 k( 36) = ( 0.6250102 0.0721810 0.0000009), wk = 0.0208333 k( 37) = ( 0.6250102 0.0721839 0.2242806), wk = 0.0208333 k( 38) = ( 0.6250102 0.0721781 -0.2242787), wk = 0.0208333 k( 39) = ( -0.2500041 -0.4330859 -0.0000055), wk = 0.0208333 k( 40) = ( -0.2500041 -0.4330831 0.2242741), wk = 0.0208333 k( 41) = ( -0.2500041 -0.4330888 -0.2242852), wk = 0.0208333 k( 42) = ( -0.1250020 -0.3609049 -0.0000046), wk = 0.0208333 k( 43) = ( -0.1250020 -0.3609021 0.2242750), wk = 0.0208333 k( 44) = ( -0.1250020 -0.3609078 -0.2242842), wk = 0.0208333 k( 45) = ( 0.0000000 -0.2887240 -0.0000037), wk = 0.0104167 k( 46) = ( 0.0000000 -0.2887211 0.2242760), wk = 0.0104167 k( 47) = ( 0.0000000 -0.2887268 -0.2242833), wk = 0.0104167 k( 48) = ( 0.7500123 0.0000000 0.0000000), wk = 0.0104167 k( 49) = ( 0.7500123 0.0000029 0.2242796), wk = 0.0208333 k( 50) = ( -0.1250020 -0.5052669 -0.0000064), wk = 0.0208333 k( 51) = ( -0.1250020 -0.5052641 0.2242732), wk = 0.0208333 k( 52) = ( -0.1250020 -0.5052698 -0.2242861), wk = 0.0208333 k( 53) = ( 0.0000000 -0.4330859 -0.0000055), wk = 0.0104167 k( 54) = ( 0.0000000 -0.4330831 0.2242741), wk = 0.0104167 k( 55) = ( 0.0000000 -0.4330888 -0.2242852), wk = 0.0104167 k( 56) = ( -1.0000164 -0.0000000 -0.0000000), wk = 0.0052083 k( 57) = ( -1.0000164 0.0000029 0.2242796), wk = 0.0104167 Dense grid: 156001 G-vectors FFT dimensions: ( 64, 64, 96) Smooth grid: 55193 G-vectors FFT dimensions: ( 45, 45, 72) Estimated max dynamical RAM per process > 184.81 MB Estimated total dynamical RAM > 1.08 GB Generating pointlists ... Initial potential from superposition of free atoms starting charge 29.9998, renormalised to 32.0000 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 5.00000 3.00000 8.00000 Atomic magnetic moment for atom 1 = 2.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 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 occupation matrix ns (before diag.): 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 SPIN 2 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors (columns): 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 occupation matrix ns (before diag.): 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.00000 1.00000 1.00000 Atomic magnetic moment for atom 2 = -1.00000 SPIN 1 eigenvalues: 0.000 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.000 SPIN 2 eigenvalues: 1.000 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 1.000 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.00000 1.00000 1.00000 Atomic magnetic moment for atom 3 = -1.00000 SPIN 1 eigenvalues: 0.000 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.000 SPIN 2 eigenvalues: 1.000 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 1.000 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 3.00000 1.00000 4.00000 Atomic magnetic moment for atom 4 = 2.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.333 0.333 0.333 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.333 0.000 0.000 0.000 0.333 0.000 0.000 0.000 0.333 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 3.00000 1.00000 4.00000 Atomic magnetic moment for atom 5 = 2.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.333 0.333 0.333 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.333 0.000 0.000 0.000 0.333 0.000 0.000 0.000 0.333 Number of occupied Hubbard levels = 18.0000 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 20 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 828.7 secs Self-consistent Calculation iteration # 1 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.91848 4.89866 9.81714 Atomic magnetic moment for atom 1 = 0.01982 SPIN 1 eigenvalues: 0.982 0.983 0.983 0.985 0.985 eigenvectors (columns): 1.000 0.004 0.000 0.000 -0.008 0.000 0.000 -0.842 0.539 0.000 -0.008 0.842 0.000 0.000 -0.539 -0.005 -0.539 -0.000 0.000 -0.842 -0.000 -0.000 0.539 0.842 0.000 occupation matrix ns (before diag.): 0.982 -0.000 0.000 0.000 0.000 -0.000 0.984 -0.000 0.000 0.001 0.000 -0.000 0.984 0.001 0.000 0.000 0.000 0.001 0.985 -0.000 0.000 0.001 0.000 -0.000 0.985 SPIN 2 eigenvalues: 0.971 0.971 0.985 0.986 0.986 eigenvectors (columns): -0.000 -0.002 1.000 0.000 0.001 0.833 -0.000 0.000 -0.553 0.000 -0.000 -0.832 -0.001 -0.000 -0.555 -0.000 -0.555 -0.002 0.000 0.832 0.553 -0.000 -0.000 0.833 -0.000 occupation matrix ns (before diag.): 0.985 -0.000 -0.000 -0.000 0.000 -0.000 0.975 -0.000 0.000 -0.007 -0.000 -0.000 0.975 -0.007 0.000 -0.000 0.000 -0.007 0.981 -0.000 0.000 -0.007 0.000 -0.000 0.981 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.23349 0.22762 0.46112 Atomic magnetic moment for atom 2 = 0.00587 SPIN 1 eigenvalues: 0.233 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.233 SPIN 2 eigenvalues: 0.228 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.228 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.23349 0.22762 0.46112 Atomic magnetic moment for atom 3 = 0.00587 SPIN 1 eigenvalues: 0.233 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.233 SPIN 2 eigenvalues: 0.228 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.228 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.69261 1.75023 4.44283 Atomic magnetic moment for atom 4 = 0.94238 SPIN 1 eigenvalues: 0.836 0.928 0.928 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.836 -0.000 -0.000 -0.000 0.928 -0.000 -0.000 -0.000 0.928 SPIN 2 eigenvalues: 0.497 0.497 0.757 eigenvectors (columns): -0.001 -0.000 1.000 0.000 -1.000 -0.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.757 -0.000 0.000 -0.000 0.497 -0.000 0.000 -0.000 0.497 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.69261 1.75023 4.44283 Atomic magnetic moment for atom 5 = 0.94238 SPIN 1 eigenvalues: 0.836 0.928 0.928 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.836 -0.000 -0.000 -0.000 0.928 -0.000 -0.000 -0.000 0.928 SPIN 2 eigenvalues: 0.497 0.497 0.757 eigenvectors (columns): -0.001 -0.000 1.000 0.000 -1.000 -0.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.757 -0.000 0.000 -0.000 0.497 -0.000 0.000 -0.000 0.497 Number of occupied Hubbard levels = 19.6250 total cpu time spent up to now is 873.6 secs total energy = -512.71370740 Ry estimated scf accuracy < 12.36732871 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 2 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 886.8 secs total energy = -514.22759943 Ry estimated scf accuracy < 0.90689271 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 3 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 1.0 total cpu time spent up to now is 895.3 secs total energy = -514.23249237 Ry estimated scf accuracy < 0.32773748 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration # 4 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.0 total cpu time spent up to now is 907.1 secs total energy = -514.32809266 Ry estimated scf accuracy < 0.02140150 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 5 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.69E-05, avg # of iterations = 2.6 total cpu time spent up to now is 918.6 secs total energy = -514.33231566 Ry estimated scf accuracy < 0.00130446 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 6 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 4.3 total cpu time spent up to now is 934.2 secs total energy = -514.33268115 Ry estimated scf accuracy < 0.00061343 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.03 Bohr mag/cell iteration # 7 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 3.2 total cpu time spent up to now is 946.1 secs total energy = -514.33284477 Ry estimated scf accuracy < 0.00003049 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 8 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.53E-08, avg # of iterations = 3.2 total cpu time spent up to now is 958.5 secs total energy = -514.33285446 Ry estimated scf accuracy < 0.00000707 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 9 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.3 total cpu time spent up to now is 972.5 secs total energy = -514.33285813 Ry estimated scf accuracy < 0.00000273 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 10 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 2.5 total cpu time spent up to now is 986.7 secs total energy = -514.33285898 Ry estimated scf accuracy < 0.00000065 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 11 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 2.3 total cpu time spent up to now is 1000.4 secs total energy = -514.33286043 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 12 ecut= 130.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 3.1 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.276) charge= 15.5399 magn= 1.8271 atom 2 (R=0.123) charge= 0.3838 magn= -0.0000 atom 3 (R=0.123) charge= 0.3838 magn= -0.0000 atom 4 (R=0.123) charge= 1.8137 magn= 0.0242 atom 5 (R=0.123) charge= 1.8137 magn= 0.0242 total cpu time spent up to now is 1013.3 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99360 3.13833 8.13194 Atomic magnetic moment for atom 1 = 1.85527 SPIN 1 eigenvalues: 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): 0.000 -0.001 1.000 0.001 0.000 -0.642 -0.000 0.000 -0.000 0.767 -0.000 0.642 0.002 -0.767 -0.000 -0.000 0.767 -0.000 0.642 0.000 -0.767 -0.000 -0.000 0.000 -0.642 occupation matrix ns (before diag.): 0.999 -0.000 -0.000 0.000 0.000 -0.000 0.999 -0.000 0.000 -0.001 -0.000 -0.000 0.999 -0.001 0.000 0.000 0.000 -0.001 0.999 -0.000 0.000 -0.001 0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.072 0.072 0.998 0.999 0.999 eigenvectors (columns): -0.000 -0.000 -1.000 0.002 -0.000 0.000 -0.798 -0.000 -0.000 -0.603 -0.798 -0.000 -0.001 -0.603 0.000 -0.603 -0.000 0.001 0.798 -0.000 0.000 -0.603 0.000 0.000 0.798 occupation matrix ns (before diag.): 0.998 -0.000 -0.000 -0.000 0.000 -0.000 0.408 -0.000 0.000 -0.446 -0.000 -0.000 0.409 -0.446 0.000 -0.000 0.000 -0.446 0.662 -0.000 0.000 -0.446 0.000 -0.000 0.662 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.28427 0.28502 0.56929 Atomic magnetic moment for atom 2 = -0.00075 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 0.28427 0.28502 0.56929 Atomic magnetic moment for atom 3 = -0.00075 SPIN 1 eigenvalues: 0.284 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.284 SPIN 2 eigenvalues: 0.285 eigenvectors (columns): 1.000 occupation matrix ns (before diag.): 0.285 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70318 2.64874 5.35192 Atomic magnetic moment for atom 4 = 0.05445 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] (up, down, total) = 2.70318 2.64874 5.35192 Atomic magnetic moment for atom 5 = 0.05445 SPIN 1 eigenvalues: 0.796 0.953 0.953 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.796 -0.000 -0.000 -0.000 0.953 -0.000 -0.000 -0.000 0.953 SPIN 2 eigenvalues: 0.786 0.932 0.932 eigenvectors (columns): 1.000 0.000 -0.000 0.000 -1.000 -0.000 0.000 -0.000 1.000 occupation matrix ns (before diag.): 0.786 -0.000 -0.000 -0.000 0.932 -0.000 -0.000 -0.000 0.932 Number of occupied Hubbard levels = 19.9743 Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 3.2129 9.8016 ! total energy = -514.33286058 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -326.72862969 Ry hartree contribution = 177.30008991 Ry xc contribution = -50.86293631 Ry ewald contribution = -204.39729396 Ry DFT-D3 Dispersion = -0.04382598 Ry Hubbard energy = 0.48677279 Ry one-center paw contrib. = -110.08703734 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00001151 0.00041584 atom 3 type 2 force = 0.00000000 0.00001151 -0.00041584 atom 4 type 3 force = 0.00000000 0.00003575 -0.00046459 atom 5 type 3 force = 0.00000000 -0.00003575 0.00046459 Total force = 0.000883 Total SCF correction = 0.000151 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.94 -0.00000645 -0.00000000 -0.00000000 -0.95 -0.00 -0.00 0.00000000 -0.00000543 -0.00000018 0.00 -0.80 -0.03 0.00000000 -0.00000018 -0.00000721 0.00 -0.03 -1.06 Writing all to output data dir NiOHOpthp/NiOHOpthp.save/ init_run : 13.57s CPU 13.85s WALL ( 2 calls) electrons : 605.69s CPU 618.07s WALL ( 6 calls) update_pot : 9.83s CPU 9.85s WALL ( 4 calls) forces : 276.47s CPU 278.02s WALL ( 6 calls) force_dftd3 : 5.32s CPU 5.34s WALL ( 6 calls) stress : 156.08s CPU 157.04s WALL ( 6 calls) stres_dftd3 : 5.50s CPU 5.52s WALL ( 6 calls) Called by init_run: wfcinit : 9.06s CPU 9.22s WALL ( 2 calls) potinit : 1.92s CPU 1.95s WALL ( 2 calls) hinit0 : 2.31s CPU 2.34s WALL ( 2 calls) Called by electrons: c_bands : 536.96s CPU 545.34s WALL ( 50 calls) sum_band : 47.03s CPU 49.79s WALL ( 50 calls) v_of_rho : 4.02s CPU 4.16s WALL ( 54 calls) newd : 6.30s CPU 7.34s WALL ( 54 calls) PAW_pot : 7.92s CPU 8.01s WALL ( 58 calls) mix_rho : 1.58s CPU 1.70s WALL ( 50 calls) energy_dftd3 : 3.88s CPU 3.88s WALL ( 6 calls) Called by c_bands: init_us_2 : 5.19s CPU 5.28s WALL ( 15504 calls) init_us_2:cp : 5.16s CPU 5.26s WALL ( 15504 calls) cegterg : 527.66s CPU 535.95s WALL ( 5700 calls) Called by *egterg: cdiaghg : 6.65s CPU 6.70s WALL ( 19883 calls) h_psi : 419.86s CPU 427.83s WALL ( 20795 calls) s_psi : 23.98s CPU 24.05s WALL ( 24215 calls) g_psi : 0.58s CPU 0.58s WALL ( 14867 calls) Called by h_psi: h_psi:calbec : 21.53s CPU 22.50s WALL ( 20795 calls) vloc_psi : 129.21s CPU 134.89s WALL ( 20795 calls) add_vuspsi : 18.43s CPU 19.01s WALL ( 20795 calls) vhpsi : 249.70s CPU 250.46s WALL ( 20795 calls) General routines calbec : 141.79s CPU 143.92s WALL ( 396130 calls) fft : 1.71s CPU 1.82s WALL ( 1586 calls) ffts : 0.62s CPU 0.66s WALL ( 1714 calls) fftw : 139.79s CPU 145.92s WALL ( 638656 calls) interpolate : 0.28s CPU 0.29s WALL ( 108 calls) davcio : 0.06s CPU 0.08s WALL ( 384 calls) Parallel routines Hubbard U routines new_nsg : 3.36s CPU 3.38s WALL ( 50 calls) alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls) vhpsi : 249.70s CPU 250.46s WALL ( 20795 calls) force_hub : 259.16s CPU 260.49s WALL ( 6 calls) stres_hub : 123.06s CPU 123.56s WALL ( 6 calls) PWSCF : 17m46.35s CPU 18m 1.85s WALL This run was terminated on: 11:13:42 12Jan2023 =------------------------------------------------------------------------------= JOB DONE. 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