[0] MPI startup(): Intel(R) MPI Library, Version 2021.6 Build 20220227 (id: 28877f3f32) [0] MPI startup(): Copyright (C) 2003-2022 Intel Corporation. All rights reserved. [0] MPI startup(): library kind: release [0] MPI startup(): libfabric version: 1.13.2rc1-impi [0] MPI startup(): libfabric provider: psm2 [0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.6.0/etc/tuning_icx_shm-ofi_psm2.dat" not found [0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.6.0/etc/tuning_icx_shm-ofi.dat" [0] MPI startup(): File "/opt/intel/oneapi/mpi/2021.6.0/etc/tuning_icx_shm-ofi.dat" not found [0] MPI startup(): Load tuning file: "/opt/intel/oneapi/mpi/2021.6.0/etc/tuning_clx-ap_shm-ofi.dat" [0] MPI startup(): Rank Pid Node name Pin cpu [0] MPI startup(): 0 745046 n014.hpc 0 [0] MPI startup(): 1 745047 n014.hpc 1 [0] MPI startup(): 2 745048 n014.hpc 2 [0] MPI startup(): 3 745049 n014.hpc 3 [0] MPI startup(): 4 745050 n014.hpc 4 [0] MPI startup(): 5 745051 n014.hpc 5 [0] MPI startup(): 6 745052 n014.hpc 6 [0] MPI startup(): 7 745053 n014.hpc 7 [0] MPI startup(): 8 745054 n014.hpc 8 [0] MPI startup(): 9 745055 n014.hpc 9 [0] MPI startup(): 10 745056 n014.hpc 10 [0] MPI startup(): 11 745057 n014.hpc 11 [0] MPI startup(): 12 745058 n014.hpc 12 [0] MPI startup(): 13 745059 n014.hpc 13 [0] MPI startup(): 14 745060 n014.hpc 14 [0] MPI startup(): 15 745061 n014.hpc 15 [0] MPI startup(): 16 745062 n014.hpc 16 [0] MPI startup(): 17 745063 n014.hpc 17 [0] MPI startup(): 18 745064 n014.hpc 18 [0] MPI startup(): 19 745065 n014.hpc 19 [0] MPI startup(): 20 745066 n014.hpc 20 [0] MPI startup(): 21 745067 n014.hpc 21 [0] MPI startup(): 22 745068 n014.hpc 22 [0] MPI startup(): 23 745069 n014.hpc 23 [0] MPI startup(): 24 745070 n014.hpc 24 [0] MPI startup(): 25 745071 n014.hpc 25 [0] MPI startup(): 26 745072 n014.hpc 26 [0] MPI startup(): 27 745073 n014.hpc 27 [0] MPI startup(): 28 745075 n014.hpc 28 [0] MPI startup(): 29 745076 n014.hpc 29 [0] MPI startup(): 30 745077 n014.hpc 30 [0] MPI startup(): 31 745078 n014.hpc 31 [0] MPI startup(): I_MPI_ROOT=/opt/intel/oneapi/mpi/2021.6.0 [0] MPI startup(): I_MPI_MPIRUN=mpirun [0] MPI startup(): I_MPI_HYDRA_TOPOLIB=hwloc [0] MPI startup(): I_MPI_HYDRA_BOOTSTRAP=slurm [0] MPI startup(): I_MPI_INTERNAL_MEM_POLICY=default [0] MPI startup(): I_MPI_DEBUG=5 Program PWSCF v.7.2 starts on 14Feb2024 at 14:27:52 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 32 processors MPI processes distributed on 1 nodes 106242 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Found identity + ( -0.5000 0.5000 -0.5000) symmetry This is a supercell, fractional translations are disabled Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead R & G space division: proc/nbgrp/npool/nimage = 32 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 175 87 24 14127 4989 718 Max 176 88 25 14138 4998 724 Sum 5629 2801 777 452301 159749 23077 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 10.5173 a.u. unit-cell volume = 1654.3043 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 156.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 640.0000 Ry scf convergence threshold = 1.0E-13 mixing beta = 0.7000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-07 press convergence thresh. = 5.0E-01 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 9910 Hubbard projectors: ortho-atomic Hubbard parameters of DFT+U (Dudarev formulation) in eV: U(Eu1-4f) = 5.4000 U(Eu2-4f) = 5.4000 Internal variables: lda_plus_u = T, lda_plus_u_kind = 0 celldm(1)= 10.517274 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.422020 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.703225 ) PseudoPot. # 1 for Eu read from file: /home/dydtlr5506/pseudo/Eu.pbe-scal-n-nc.UPF MD5 check sum: 55ef85124482b343ab8ea32e21357bb8 Pseudo is Norm-conserving + core correction, Zval = 9.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1261 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 2 for Eu read from file: /home/dydtlr5506/pseudo/Eu.pbe-scal-n-nc.UPF MD5 check sum: 55ef85124482b343ab8ea32e21357bb8 Pseudo is Norm-conserving + core correction, Zval = 9.0 Generated using 'atomic' code by A. Dal Corso v.7.3 Using radial grid of 1261 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 3 for Ti read from file: /home/dydtlr5506/pseudo/Ti_ONCV_PBE-1.2.upf MD5 check sum: 1aea57736bd12dcfee93c97d0b9b5968 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 4 for O read from file: /home/dydtlr5506/pseudo/O_ONCV_PBE-1.2.upf MD5 check sum: e36c48deb68f4e355fffe4602be2c42c Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Eu1 9.00 151.96400 Eu( 1.00) Eu2 9.00 151.96400 Eu( 1.00) Ti 12.00 47.86000 Ti( 1.00) O 6.00 15.99900 O ( 1.00) Starting magnetic structure atomic species magnetization Eu1 1.000 Eu2 -1.000 Ti 0.000 O 0.000 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Eu1 tau( 1) = ( 0.0000000 0.5000000 0.3555051 ) 2 Eu2 tau( 2) = ( 0.5000000 0.0000000 0.3555051 ) 3 Eu1 tau( 3) = ( 0.5000000 0.0000000 1.0665153 ) 4 Eu2 tau( 4) = ( 0.0000000 0.5000000 1.0665153 ) 5 Ti tau( 5) = ( 0.5000000 0.5000000 0.7110102 ) 6 Ti tau( 6) = ( 0.0000000 0.0000000 0.7110102 ) 7 Ti tau( 7) = ( 0.0000000 0.0000000 0.0000000 ) 8 Ti tau( 8) = ( 0.5000000 0.5000000 0.0000000 ) 9 O tau( 9) = ( 0.5000000 0.5000000 0.3555051 ) 10 O tau( 10) = ( 0.0000000 0.0000000 0.3555051 ) 11 O tau( 11) = ( 0.7259558 0.2259558 0.0000000 ) 12 O tau( 12) = ( 0.7740442 0.2740442 0.7110102 ) 13 O tau( 13) = ( 0.2740442 0.2259558 0.7110102 ) 14 O tau( 14) = ( 0.2259558 0.2740442 0.0000000 ) 15 O tau( 15) = ( 0.0000000 0.0000000 1.0665153 ) 16 O tau( 16) = ( 0.5000000 0.5000000 1.0665153 ) 17 O tau( 17) = ( 0.2259558 0.7259558 0.7110102 ) 18 O tau( 18) = ( 0.2740442 0.7740442 0.0000000 ) 19 O tau( 19) = ( 0.7740442 0.7259558 0.0000000 ) 20 O tau( 20) = ( 0.7259558 0.7740442 0.7110102 ) number of k points= 84 Gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1172041), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.2344083), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.3516124), wk = 0.0020576 k( 5) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1172041), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2344083), wk = 0.0164609 k( 8) = ( 0.0000000 0.1111111 -0.3516124), wk = 0.0082305 k( 9) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 0.2222222 0.1172041), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.2344083), wk = 0.0164609 k( 12) = ( 0.0000000 0.2222222 -0.3516124), wk = 0.0082305 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 14) = ( 0.0000000 0.3333333 0.1172041), wk = 0.0164609 k( 15) = ( 0.0000000 0.3333333 0.2344083), wk = 0.0164609 k( 16) = ( 0.0000000 0.3333333 -0.3516124), wk = 0.0082305 k( 17) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 18) = ( 0.0000000 0.4444444 0.1172041), wk = 0.0164609 k( 19) = ( 0.0000000 0.4444444 0.2344083), wk = 0.0164609 k( 20) = ( 0.0000000 0.4444444 -0.3516124), wk = 0.0082305 k( 21) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0082305 k( 22) = ( 0.1111111 0.1111111 0.1172041), wk = 0.0164609 k( 23) = ( 0.1111111 0.1111111 0.2344083), wk = 0.0164609 k( 24) = ( 0.1111111 0.1111111 -0.3516124), wk = 0.0082305 k( 25) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0082305 k( 26) = ( 0.1111111 0.2222222 0.1172041), wk = 0.0164609 k( 27) = ( 0.1111111 0.2222222 0.2344083), wk = 0.0164609 k( 28) = ( 0.1111111 0.2222222 -0.3516124), wk = 0.0082305 k( 29) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0082305 k( 30) = ( 0.1111111 0.3333333 0.1172041), wk = 0.0164609 k( 31) = ( 0.1111111 0.3333333 0.2344083), wk = 0.0164609 k( 32) = ( 0.1111111 0.3333333 -0.3516124), wk = 0.0082305 k( 33) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.1111111 0.4444444 0.1172041), wk = 0.0164609 k( 35) = ( 0.1111111 0.4444444 0.2344083), wk = 0.0164609 k( 36) = ( 0.1111111 0.4444444 -0.3516124), wk = 0.0082305 k( 37) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0082305 k( 38) = ( 0.2222222 0.2222222 0.1172041), wk = 0.0164609 k( 39) = ( 0.2222222 0.2222222 0.2344083), wk = 0.0164609 k( 40) = ( 0.2222222 0.2222222 -0.3516124), wk = 0.0082305 k( 41) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0082305 k( 42) = ( 0.2222222 0.3333333 0.1172041), wk = 0.0164609 k( 43) = ( 0.2222222 0.3333333 0.2344083), wk = 0.0164609 k( 44) = ( 0.2222222 0.3333333 -0.3516124), wk = 0.0082305 k( 45) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0082305 k( 46) = ( 0.2222222 0.4444444 0.1172041), wk = 0.0164609 k( 47) = ( 0.2222222 0.4444444 0.2344083), wk = 0.0164609 k( 48) = ( 0.2222222 0.4444444 -0.3516124), wk = 0.0082305 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 50) = ( 0.3333333 0.3333333 0.1172041), wk = 0.0164609 k( 51) = ( 0.3333333 0.3333333 0.2344083), wk = 0.0164609 k( 52) = ( 0.3333333 0.3333333 -0.3516124), wk = 0.0082305 k( 53) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0082305 k( 54) = ( 0.3333333 0.4444444 0.1172041), wk = 0.0164609 k( 55) = ( 0.3333333 0.4444444 0.2344083), wk = 0.0164609 k( 56) = ( 0.3333333 0.4444444 -0.3516124), wk = 0.0082305 k( 57) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0082305 k( 58) = ( 0.4444444 0.4444444 0.1172041), wk = 0.0164609 k( 59) = ( 0.4444444 0.4444444 0.2344083), wk = 0.0164609 k( 60) = ( 0.4444444 0.4444444 -0.3516124), wk = 0.0082305 k( 61) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0082305 k( 62) = ( 0.2222222 0.1111111 -0.1172041), wk = 0.0164609 k( 63) = ( 0.2222222 0.1111111 -0.2344083), wk = 0.0164609 k( 64) = ( 0.2222222 0.1111111 0.3516124), wk = 0.0082305 k( 65) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0082305 k( 66) = ( 0.3333333 0.1111111 -0.1172041), wk = 0.0164609 k( 67) = ( 0.3333333 0.1111111 -0.2344083), wk = 0.0164609 k( 68) = ( 0.3333333 0.1111111 0.3516124), wk = 0.0082305 k( 69) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0082305 k( 70) = ( 0.4444444 0.1111111 -0.1172041), wk = 0.0164609 k( 71) = ( 0.4444444 0.1111111 -0.2344083), wk = 0.0164609 k( 72) = ( 0.4444444 0.1111111 0.3516124), wk = 0.0082305 k( 73) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0082305 k( 74) = ( 0.3333333 0.2222222 -0.1172041), wk = 0.0164609 k( 75) = ( 0.3333333 0.2222222 -0.2344083), wk = 0.0164609 k( 76) = ( 0.3333333 0.2222222 0.3516124), wk = 0.0082305 k( 77) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0082305 k( 78) = ( 0.4444444 0.2222222 -0.1172041), wk = 0.0164609 k( 79) = ( 0.4444444 0.2222222 -0.2344083), wk = 0.0164609 k( 80) = ( 0.4444444 0.2222222 0.3516124), wk = 0.0082305 k( 81) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0082305 k( 82) = ( 0.4444444 0.3333333 -0.1172041), wk = 0.0164609 k( 83) = ( 0.4444444 0.3333333 -0.2344083), wk = 0.0164609 k( 84) = ( 0.4444444 0.3333333 0.3516124), wk = 0.0082305 Dense grid: 452301 G-vectors FFT dimensions: ( 90, 90, 125) Smooth grid: 159749 G-vectors FFT dimensions: ( 60, 60, 90) Estimated max dynamical RAM per process > 241.62 MB Estimated total dynamical RAM > 7.55 GB Generating pointlists ... new r_m : 0.1972 (alat units) 2.0738 (a.u.) for type 1 new r_m : 0.1972 (alat units) 2.0738 (a.u.) for type 2 new r_m : 0.1465 (alat units) 1.5409 (a.u.) for type 3 new r_m : 0.1465 (alat units) 1.5409 (a.u.) for type 4 Initial potential from superposition of free atoms starting charge 155.5221, renormalised to 156.0000 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 7.00000 0.00000 7.00000 Atomic magnetic moment for atom 1 = 7.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 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 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.00000 7.00000 7.00000 Atomic magnetic moment for atom 2 = -7.00000 SPIN 1 eigenvalues: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 SPIN 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 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 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 7.00000 0.00000 7.00000 Atomic magnetic moment for atom 3 = 7.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 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 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 0.00000 7.00000 7.00000 Atomic magnetic moment for atom 4 = -7.00000 SPIN 1 eigenvalues: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 SPIN 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 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 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 Number of occupied Hubbard levels = 28.0000 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 64 randomized atomic wfcs + 30 random wfcs total cpu time spent up to now is 6.1 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 6.98226 0.05036 7.03262 Atomic magnetic moment for atom 1 = 6.93191 SPIN 1 eigenvalues: 0.992 0.998 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.002 0.000 0.000 1.000 -0.001 0.000 -0.000 0.000 -0.800 0.187 0.000 -0.000 -0.057 0.567 0.000 -0.186 -0.801 0.000 0.000 0.565 0.059 1.000 0.000 0.000 0.002 -0.001 -0.000 0.000 0.001 -0.000 0.000 0.001 1.000 -0.000 0.000 0.000 -0.555 0.129 0.000 0.000 0.086 -0.817 -0.000 0.131 0.553 -0.000 0.000 0.818 0.085 occupation matrix ns (before diag.): 0.998 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.998 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.998 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.992 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.999 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.999 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.999 SPIN 2 eigenvalues: 0.005 0.005 0.005 0.008 0.009 0.009 0.009 eigenvectors (columns): -0.000 -0.000 1.000 -0.005 0.004 -0.000 -0.000 0.237 0.500 0.000 0.000 -0.000 -0.385 0.739 0.507 -0.237 0.000 -0.000 0.000 -0.734 -0.384 0.000 0.000 -0.005 -0.993 0.114 0.000 0.000 -0.000 0.000 -0.004 0.114 0.993 0.000 0.000 0.358 0.752 0.000 0.000 0.000 0.259 -0.488 -0.748 0.357 -0.000 -0.000 0.000 -0.496 -0.260 occupation matrix ns (before diag.): 0.005 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.008 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.008 -0.000 -0.000 -0.000 0.002 0.000 -0.000 -0.000 0.008 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.009 -0.000 -0.000 0.000 -0.002 -0.000 -0.000 -0.000 0.006 0.000 0.000 -0.000 0.002 0.000 -0.000 0.000 0.006 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.05009 6.98225 7.03235 Atomic magnetic moment for atom 2 = -6.93216 SPIN 1 eigenvalues: 0.005 0.005 0.005 0.008 0.009 0.009 0.009 eigenvectors (columns): 1.000 0.000 -0.000 0.003 0.004 -0.000 0.000 -0.000 0.220 -0.505 -0.000 0.000 0.235 -0.801 -0.000 -0.508 -0.233 0.000 -0.000 -0.798 -0.227 -0.003 -0.000 -0.000 1.000 0.023 0.000 -0.000 0.004 0.000 -0.000 0.023 -1.000 0.000 0.000 -0.000 0.343 -0.761 -0.000 -0.000 -0.147 0.531 0.000 0.759 0.334 0.000 -0.000 -0.535 -0.160 occupation matrix ns (before diag.): 0.005 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.008 -0.000 -0.000 0.000 -0.002 0.000 0.000 -0.000 0.008 -0.000 -0.000 -0.000 0.002 0.000 -0.000 -0.000 0.008 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.009 -0.000 -0.000 0.000 -0.002 -0.000 -0.000 -0.000 0.006 -0.000 0.000 0.000 0.002 0.000 -0.000 -0.000 0.006 SPIN 2 eigenvalues: 0.992 0.998 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): 0.000 0.000 0.000 1.000 -0.001 0.000 -0.000 -0.000 -0.525 -0.629 0.000 0.000 -0.543 0.184 0.000 -0.630 0.525 0.000 -0.000 0.185 0.541 1.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.001 -1.000 -0.000 -0.000 0.000 -0.365 -0.442 0.000 -0.000 0.776 -0.263 -0.000 0.440 -0.366 -0.000 -0.000 0.262 0.777 occupation matrix ns (before diag.): 0.998 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.998 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.998 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.992 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.999 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.999 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.999 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 6.98226 0.05036 7.03262 Atomic magnetic moment for atom 3 = 6.93191 SPIN 1 eigenvalues: 0.992 0.998 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): 0.002 -0.000 -0.000 1.000 -0.001 -0.000 0.000 0.000 -0.186 0.801 0.000 0.000 0.565 -0.059 0.000 0.800 0.187 0.000 -0.000 0.057 0.567 1.000 -0.000 -0.000 -0.002 0.001 0.000 -0.000 0.001 -0.000 0.000 -0.001 -1.000 0.000 -0.000 0.000 -0.131 0.553 0.000 -0.000 -0.818 0.085 -0.000 -0.555 -0.129 -0.000 -0.000 0.086 0.817 occupation matrix ns (before diag.): 0.998 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.998 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.998 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.992 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.999 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.999 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.999 SPIN 2 eigenvalues: 0.005 0.005 0.005 0.008 0.009 0.009 0.009 eigenvectors (columns): 0.000 -0.000 1.000 -0.005 -0.004 0.000 0.000 -0.507 0.237 0.000 -0.000 -0.000 -0.734 0.384 0.237 0.500 0.000 0.000 0.000 0.385 0.739 -0.000 0.000 0.005 0.993 0.114 -0.000 -0.000 -0.000 -0.000 0.004 -0.114 0.993 -0.000 -0.000 -0.748 0.357 0.000 -0.000 0.000 0.496 -0.260 -0.358 -0.752 -0.000 0.000 0.000 0.259 0.488 occupation matrix ns (before diag.): 0.005 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.008 0.000 -0.000 0.000 -0.002 -0.000 0.000 0.000 0.008 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 -0.000 0.008 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.009 -0.000 -0.000 0.000 -0.002 -0.000 -0.000 -0.000 0.006 -0.000 0.000 -0.000 0.002 0.000 -0.000 -0.000 0.006 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 0.05009 6.98225 7.03235 Atomic magnetic moment for atom 4 = -6.93216 SPIN 1 eigenvalues: 0.005 0.005 0.005 0.008 0.009 0.009 0.009 eigenvectors (columns): 1.000 -0.000 -0.000 0.003 -0.004 -0.000 0.000 -0.000 -0.508 -0.233 0.000 0.000 0.798 -0.227 -0.000 -0.220 0.505 -0.000 -0.000 0.235 0.801 0.003 -0.000 0.000 -1.000 0.023 0.000 -0.000 -0.004 0.000 -0.000 -0.023 -1.000 0.000 -0.000 -0.000 -0.759 -0.334 -0.000 -0.000 -0.535 0.160 0.000 0.343 -0.761 -0.000 -0.000 0.147 0.531 occupation matrix ns (before diag.): 0.005 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.008 0.000 -0.000 0.000 -0.002 -0.000 0.000 0.000 0.008 -0.000 -0.000 0.000 0.002 -0.000 -0.000 -0.000 0.008 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.009 -0.000 -0.000 0.000 -0.002 0.000 -0.000 -0.000 0.006 0.000 0.000 -0.000 0.002 0.000 -0.000 0.000 0.006 SPIN 2 eigenvalues: 0.992 0.998 0.998 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 -0.000 -0.000 1.000 -0.001 0.000 -0.000 0.000 0.630 0.525 0.000 -0.000 -0.185 0.541 0.000 -0.525 0.629 0.000 0.000 -0.543 -0.184 1.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.001 1.000 0.000 0.000 0.000 0.440 0.366 0.000 0.000 0.262 -0.777 -0.000 0.365 -0.442 -0.000 0.000 -0.776 -0.263 occupation matrix ns (before diag.): 0.998 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.998 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.998 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.992 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.999 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.999 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.999 Number of occupied Hubbard levels = 28.1299 total cpu time spent up to now is 85.9 secs total energy = -1018.66291891 Ry estimated scf accuracy < 6.45486601 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.36 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.14E-03, avg # of iterations = 8.0 total cpu time spent up to now is 122.5 secs total energy = -1009.67506310 Ry estimated scf accuracy < 73.86134523 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 29.37 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.14E-03, avg # of iterations = 5.1 total cpu time spent up to now is 148.9 secs total energy = -1022.07568925 Ry estimated scf accuracy < 1.60209719 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 29.08 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.8 total cpu time spent up to now is 167.6 secs total energy = -1021.94973304 Ry estimated scf accuracy < 0.95917965 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.76 Bohr mag/cell iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.3 total cpu time spent up to now is 182.5 secs total energy = -1022.00411229 Ry estimated scf accuracy < 0.12901294 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.66 Bohr mag/cell iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.27E-05, avg # of iterations = 9.8 total cpu time spent up to now is 213.3 secs total energy = -1022.01798094 Ry estimated scf accuracy < 0.01608101 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.60 Bohr mag/cell iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.03E-05, avg # of iterations = 11.8 total cpu time spent up to now is 249.5 secs total energy = -1022.02443382 Ry estimated scf accuracy < 0.00631094 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.05E-06, avg # of iterations = 5.0 total cpu time spent up to now is 268.2 secs total energy = -1022.02455481 Ry estimated scf accuracy < 0.00161395 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.03E-06, avg # of iterations = 6.0 total cpu time spent up to now is 290.0 secs total energy = -1022.02497187 Ry estimated scf accuracy < 0.00008316 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.33E-08, avg # of iterations = 6.6 total cpu time spent up to now is 319.7 secs total energy = -1022.02499949 Ry estimated scf accuracy < 0.00025196 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 335.2 secs total energy = -1022.02497294 Ry estimated scf accuracy < 0.00010290 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.33E-08, avg # of iterations = 4.3 total cpu time spent up to now is 354.8 secs total energy = -1022.02499024 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 9.1 total cpu time spent up to now is 396.9 secs total energy = -1022.02499147 Ry estimated scf accuracy < 0.00000180 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 4.4 total cpu time spent up to now is 418.0 secs total energy = -1022.02499149 Ry estimated scf accuracy < 0.00000031 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 4.7 total cpu time spent up to now is 440.5 secs total energy = -1022.02499155 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 6.1 total cpu time spent up to now is 469.0 secs total energy = -1022.02499155 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 17 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 4.1 total cpu time spent up to now is 489.5 secs total energy = -1022.02499156 Ry estimated scf accuracy < 7.2E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 18 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.63E-12, avg # of iterations = 4.6 total cpu time spent up to now is 511.3 secs total energy = -1022.02499156 Ry estimated scf accuracy < 8.2E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 19 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.23E-13, avg # of iterations = 5.0 total cpu time spent up to now is 535.8 secs total energy = -1022.02499156 Ry estimated scf accuracy < 1.9E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 20 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.23E-13, avg # of iterations = 2.1 total cpu time spent up to now is 551.1 secs total energy = -1022.02499156 Ry estimated scf accuracy < 3.7E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 21 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.37E-13, avg # of iterations = 4.3 total cpu time spent up to now is 572.8 secs total energy = -1022.02499156 Ry estimated scf accuracy < 5.2E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 22 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.6 total cpu time spent up to now is 586.4 secs total energy = -1022.02499156 Ry estimated scf accuracy < 1.2E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 23 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 598.9 secs total energy = -1022.02499156 Ry estimated scf accuracy < 3.1E-12 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 24 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 611.4 secs total energy = -1022.02499156 Ry estimated scf accuracy < 2.5E-13 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell iteration # 25 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.197) charge= 6.9336 magn= 6.7589 atom 2 (R=0.197) charge= 6.9336 magn= -6.7589 atom 3 (R=0.197) charge= 6.9336 magn= 6.7589 atom 4 (R=0.197) charge= 6.9336 magn= -6.7589 atom 5 (R=0.147) charge= 8.5365 magn= -0.0000 atom 6 (R=0.147) charge= 8.5365 magn= 0.0000 atom 7 (R=0.147) charge= 8.5361 magn= 0.0000 atom 8 (R=0.147) charge= 8.5361 magn= -0.0000 atom 9 (R=0.147) charge= 5.4608 magn= 0.0000 atom 10 (R=0.147) charge= 5.4608 magn= -0.0000 atom 11 (R=0.147) charge= 5.4634 magn= 0.0000 atom 12 (R=0.147) charge= 5.4636 magn= -0.0000 atom 13 (R=0.147) charge= 5.4636 magn= -0.0000 atom 14 (R=0.147) charge= 5.4634 magn= 0.0000 atom 15 (R=0.147) charge= 5.4608 magn= -0.0000 atom 16 (R=0.147) charge= 5.4608 magn= 0.0000 atom 17 (R=0.147) charge= 5.4636 magn= -0.0000 atom 18 (R=0.147) charge= 5.4634 magn= 0.0000 atom 19 (R=0.147) charge= 5.4634 magn= 0.0000 atom 20 (R=0.147) charge= 5.4636 magn= -0.0000 total cpu time spent up to now is 623.9 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 6.97901 0.04102 7.02004 Atomic magnetic moment for atom 1 = 6.93799 SPIN 1 eigenvalues: 0.991 0.997 0.997 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 -0.000 0.000 -0.000 -1.000 -0.000 -0.000 -0.000 -0.620 0.622 -0.000 0.000 -0.339 -0.338 -0.000 -0.622 -0.620 0.000 0.000 -0.338 0.339 -1.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -1.000 0.000 -0.000 0.000 -0.000 0.338 -0.339 0.000 0.000 -0.621 -0.621 0.000 -0.339 -0.338 0.000 -0.000 0.621 -0.621 occupation matrix ns (before diag.): 0.999 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.998 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.998 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 0.991 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.998 -0.000 -0.000 0.000 0.001 -0.000 -0.000 -0.000 0.998 -0.000 -0.000 0.000 -0.001 0.000 -0.000 -0.000 0.998 SPIN 2 eigenvalues: 0.003 0.003 0.003 0.005 0.008 0.009 0.009 eigenvectors (columns): 0.000 0.000 1.000 0.000 0.000 -0.000 0.000 -0.411 -0.409 0.000 -0.000 -0.000 0.572 -0.580 0.409 -0.411 0.000 -0.000 0.000 -0.580 -0.572 -0.000 -0.000 -0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 1.000 0.000 0.000 -0.577 -0.574 0.000 -0.000 0.000 -0.408 0.413 -0.574 0.577 -0.000 0.000 0.000 -0.413 -0.408 occupation matrix ns (before diag.): 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.007 0.000 -0.000 0.000 -0.003 0.000 0.000 0.000 0.007 -0.000 -0.000 -0.000 0.003 0.000 -0.000 -0.000 0.005 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.008 -0.000 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.005 0.000 0.000 0.000 0.003 0.000 -0.000 0.000 0.005 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 0.04102 6.97901 7.02004 Atomic magnetic moment for atom 2 = -6.93799 SPIN 1 eigenvalues: 0.003 0.003 0.003 0.005 0.008 0.009 0.009 eigenvectors (columns): 0.000 -0.000 1.000 0.000 -0.000 0.000 -0.000 -0.413 0.407 0.000 0.000 -0.000 -0.573 0.579 -0.407 -0.413 0.000 0.000 0.000 -0.579 -0.573 -0.000 0.000 0.000 -1.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 1.000 0.000 0.000 -0.580 0.572 0.000 0.000 0.000 0.408 -0.412 0.572 0.580 -0.000 -0.000 0.000 -0.412 -0.408 occupation matrix ns (before diag.): 0.003 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.007 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.000 0.007 -0.000 -0.000 0.000 0.003 -0.000 -0.000 -0.000 0.005 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.008 -0.000 -0.000 0.000 -0.003 0.000 -0.000 -0.000 0.005 -0.000 0.000 -0.000 0.003 0.000 -0.000 -0.000 0.005 SPIN 2 eigenvalues: 0.991 0.997 0.997 0.998 0.999 0.999 0.999 eigenvectors (columns): -0.000 -0.000 0.000 0.000 1.000 0.000 -0.000 -0.000 -0.620 0.622 -0.000 -0.000 0.339 -0.338 -0.000 0.622 0.620 0.000 -0.000 -0.338 -0.339 -1.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -1.000 0.000 -0.000 0.000 -0.000 0.338 -0.339 0.000 -0.000 0.622 -0.620 0.000 0.339 0.338 0.000 0.000 0.620 0.622 occupation matrix ns (before diag.): 0.999 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.998 0.000 -0.000 0.000 0.001 -0.000 0.000 0.000 0.998 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.000 0.991 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.998 -0.000 -0.000 0.000 0.001 0.000 -0.000 -0.000 0.998 0.000 -0.000 -0.000 -0.001 0.000 -0.000 0.000 0.998 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 6.97901 0.04102 7.02004 Atomic magnetic moment for atom 3 = 6.93799 SPIN 1 eigenvalues: 0.991 0.997 0.997 0.998 0.999 0.999 0.999 eigenvectors (columns): 0.000 -0.000 -0.000 0.000 1.000 0.000 0.000 0.000 -0.622 -0.620 -0.000 -0.000 0.338 0.339 -0.000 0.620 -0.622 0.000 -0.000 -0.339 0.338 -1.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -1.000 0.000 -0.000 -0.000 -0.000 0.339 0.338 -0.000 -0.000 0.621 0.621 0.000 0.338 -0.339 0.000 0.000 0.621 -0.621 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.998 0.000 -0.000 0.000 0.001 -0.000 0.000 0.000 0.998 -0.000 -0.000 0.000 -0.001 0.000 -0.000 -0.000 0.991 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.998 -0.000 -0.000 0.000 0.001 0.000 -0.000 -0.000 0.998 0.000 -0.000 -0.000 -0.001 0.000 -0.000 0.000 0.998 SPIN 2 eigenvalues: 0.003 0.003 0.003 0.005 0.008 0.009 0.009 eigenvectors (columns): -0.000 -0.000 1.000 0.000 -0.000 -0.000 0.000 0.409 0.411 0.000 0.000 -0.000 0.580 -0.572 0.411 -0.409 0.000 0.000 0.000 0.572 0.580 0.000 0.000 0.000 -1.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 1.000 -0.000 -0.000 0.574 0.577 0.000 0.000 0.000 -0.413 0.408 -0.577 0.574 -0.000 -0.000 0.000 0.408 0.413 occupation matrix ns (before diag.): 0.003 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.007 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.000 0.007 -0.000 -0.000 0.000 0.003 -0.000 -0.000 -0.000 0.005 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.008 -0.000 -0.000 0.000 -0.003 0.000 -0.000 -0.000 0.005 -0.000 0.000 -0.000 0.003 0.000 -0.000 -0.000 0.005 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 0.04102 6.97901 7.02004 Atomic magnetic moment for atom 4 = -6.93799 SPIN 1 eigenvalues: 0.003 0.003 0.003 0.005 0.008 0.009 0.009 eigenvectors (columns): 0.000 -0.000 1.000 0.000 0.000 0.000 -0.000 -0.407 0.413 0.000 -0.000 -0.000 -0.579 0.573 0.413 0.407 0.000 -0.000 0.000 0.573 0.579 -0.000 0.000 -0.000 1.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 1.000 -0.000 -0.000 -0.572 0.580 0.000 -0.000 0.000 0.412 -0.408 -0.580 -0.572 -0.000 0.000 0.000 0.408 0.412 occupation matrix ns (before diag.): 0.003 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.007 0.000 -0.000 0.000 -0.003 0.000 0.000 0.000 0.007 -0.000 -0.000 -0.000 0.003 0.000 -0.000 -0.000 0.005 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.008 -0.000 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.005 0.000 0.000 0.000 0.003 0.000 -0.000 0.000 0.005 SPIN 2 eigenvalues: 0.991 0.997 0.997 0.998 0.999 0.999 0.999 eigenvectors (columns): 0.000 -0.000 -0.000 -0.000 -1.000 0.000 -0.000 -0.000 -0.622 -0.620 -0.000 0.000 0.338 -0.339 -0.000 -0.620 0.622 0.000 0.000 0.339 0.338 -1.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -1.000 0.000 -0.000 0.000 -0.000 0.339 0.338 0.000 0.000 0.620 -0.622 0.000 -0.338 0.339 0.000 -0.000 -0.622 -0.620 occupation matrix ns (before diag.): 0.999 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.998 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000 0.998 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.991 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.998 -0.000 -0.000 0.000 0.001 -0.000 -0.000 -0.000 0.998 -0.000 -0.000 0.000 -0.001 0.000 -0.000 -0.000 0.998 Number of occupied Hubbard levels = 28.0802 Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 10.2224 ev ! total energy = -1022.02499156 Ry estimated scf accuracy < 9.5E-14 Ry smearing contrib. (-TS) = -0.00000000 Ry internal energy E=F+TS = -1022.02499156 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -283.49365019 Ry hartree contribution = 248.62910042 Ry xc contribution = -194.50185060 Ry ewald contribution = -792.70750098 Ry Hubbard energy = 0.04890978 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 28.55 Bohr mag/cell convergence has been achieved in 25 iterations %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine natomwfc_per_atom (1): m_start > m_end %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...