.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h12 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v9_t105-t106-t107-t108-t109/t106.abi - output file -> t106.abo - root for input files -> t106i - root for output files -> t106o Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 4 xclevel = 2 - mband = 25 mffmem = 1 mkmem = 4 mpw = 178 nfft = 3375 nkpt = 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 32 nfftf = 32768 ================================================================================ P This job should need less than 18.895 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.545 Mbytes ; DEN or POT disk file : 0.502 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr amu 5.58470000E+01 atvshift 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 chkprim 0 diemix 4.50000000E-01 dmatpuopt 3 ecut 8.00000000E+00 Hartree - fftalg 312 irdwfk 1 istwfk 0 0 0 9 ixc 11 kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 1.62600000E+01 lpawu 2 macro_uj 1 P mkmem 4 natom 2 nband 25 natvshift 5 nbdbuf 2 ngfft 15 15 15 ngfftdg 32 32 32 nkpt 4 nspden 2 nsppol 2 nsym 48 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 4 pawecutdg 4.00000000E+01 Hartree pawujrad 2.6686600000E+00 Bohr prtden 0 prteig 0 prtwf 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 221 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 tolvrs 1.00000000E-08 tsmear 1.83746627E-03 Hartree typat 1 1 usepawu 1 useylm 1 wtk 0.29630 0.44444 0.22222 0.03704 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4340702353E+00 1.4340702353E+00 1.4340702353E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7100000000E+00 2.7100000000E+00 2.7100000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 26.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 4, mband: 25, nsppol: 2, nspinor: 1, nspden: 2, mpw: 178, } cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.83746627E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000 R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000 R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018 Unit cell volume ucvol= 1.5922009E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 8.000 => boxcut(ratio)= 2.02870 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32 ecut(hartree)= 40.000 => boxcut(ratio)= 2.07375 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/26fe.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/26fe.paw - iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1 - 26.00000 16.00000 20070813 znucl, zion, pspdat 7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw3 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.02984247 3 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 3 Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 2.32160999E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t106i_WFK _setup2: Arith. and geom. avg. npw (full set) are 173.333 173.266 ****************************************** DFT+U Method used: FLL ****************************************** ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm nres2 magn ETOT 1 -248.64724996139 -2.49E+02 5.98E-10 1.03E-01 4.593 ETOT 2 -248.64938112291 -2.13E-03 6.45E-08 2.26E+00 4.593 ETOT 3 -248.64713317663 2.25E-03 5.34E-04 2.83E-03 4.593 ETOT 4 -248.64714453025 -1.14E-05 1.38E-07 3.38E-03 4.593 ETOT 5 -248.64714116498 3.37E-06 1.94E-06 1.33E-04 4.593 ETOT 6 -248.64714123649 -7.15E-08 8.39E-08 2.44E-05 4.593 ETOT 7 -248.64714126498 -2.85E-08 4.72E-08 6.68E-06 4.593 ETOT 8 -248.64714125817 6.81E-09 1.54E-09 4.38E-07 4.593 ETOT 9 -248.64714125836 -1.89E-10 1.57E-11 2.79E-07 4.593 ETOT 10 -248.64714125880 -4.42E-10 8.65E-11 1.68E-08 4.593 ETOT 11 -248.64714125875 5.11E-11 6.16E-12 2.26E-09 4.593 At SCF step 11 nres2 = 2.26E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.34577247E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.34577247E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.34577247E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 5.4200000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.4200000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.4200000, ] lattice_lengths: [ 5.42000, 5.42000, 5.42000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5922009E+02 convergence: {deltae: 5.110E-11, res2: 2.258E-09, residm: 6.164E-12, diffor: null, } etotal : -2.48647141E+02 entropy : 0.00000000E+00 fermie : 2.51178359E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.34577247E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.34577247E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.34577247E-03, ] pressure_GPa: -2.1612E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.02984 8.312330 5.918983 14.231313 2.393347 2 2.02984 8.307193 5.932883 14.240076 2.374309 --------------------------------------------------------------------- Sum: 16.619523 11.851866 28.471389 4.767656 Total magnetization (from the atomic spheres): 4.767656 Total magnetization (exact up - dn): 4.592591 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 19.149958927169440 Compensation charge over fine fft grid = 19.149947956448017 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Spin component 1 -2.53989 0.26375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.26375 0.06294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.81920 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.81920 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.81920 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.07965 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.07965 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.07965 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22124 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22613 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22124 ... ... only 12 components have been written... Atom # 1 - Spin component 2 -2.47870 0.24934 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.24934 0.06373 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.74068 0.00000 0.00000 0.07016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.74068 0.00000 0.00000 0.07016 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.74068 0.00000 0.00000 0.07016 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.07016 0.00000 0.00000 0.01751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.07016 0.00000 0.00000 0.01751 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.07016 0.00000 0.00000 0.01751 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16379 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16379 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15969 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16379 ... ... only 12 components have been written... Atom # 2 - Spin component 1 -2.53717 0.26311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.26311 0.06302 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.81575 0.00000 0.00000 0.07923 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.81575 0.00000 0.00000 0.07923 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.81575 0.00000 0.00000 0.07923 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.07923 0.00000 0.00000 0.01693 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.07923 0.00000 0.00000 0.01693 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.07923 0.00000 0.00000 0.01693 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22175 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22175 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22666 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22175 ... ... only 12 components have been written... Atom # 2 - Spin component 2 -2.47647 0.24881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.24881 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.73787 0.00000 0.00000 0.06981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.73787 0.00000 0.00000 0.06981 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.73787 0.00000 0.00000 0.06981 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.06981 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.06981 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.06981 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16481 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16481 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16070 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16481 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Spin component 1 0.99912 -0.02101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.02101 0.64325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00525 0.00000 0.00000 0.01757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00525 0.00000 0.00000 0.01757 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00525 0.00000 0.00000 0.01757 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.01757 0.00000 0.00000 0.73788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.01757 0.00000 0.00000 0.73788 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.01757 0.00000 0.00000 0.73788 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99415 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99415 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98612 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99415 ... ... only 12 components have been written... Atom # 1 - Spin component 2 0.99964 -0.01454 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.01454 0.67800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00643 0.00000 0.00000 0.03888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00643 0.00000 0.00000 0.03888 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00643 0.00000 0.00000 0.03888 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.03888 0.00000 0.00000 0.99416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.03888 0.00000 0.00000 0.99416 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.03888 0.00000 0.00000 0.99416 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.62887 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.62887 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37861 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.62887 ... ... only 12 components have been written... Atom # 2 - Spin component 1 0.99916 -0.02060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.02060 0.63930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00533 0.00000 0.00000 0.01888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00533 0.00000 0.00000 0.01888 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00533 0.00000 0.00000 0.01888 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.01888 0.00000 0.00000 0.73440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.01888 0.00000 0.00000 0.73440 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.01888 0.00000 0.00000 0.73440 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99464 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99464 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98662 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99464 ... ... only 12 components have been written... Atom # 2 - Spin component 2 0.99967 -0.01416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.01416 0.67500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00650 0.00000 0.00000 0.04003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00650 0.00000 0.00000 0.04003 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00650 0.00000 0.00000 0.04003 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04003 0.00000 0.00000 0.99110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04003 0.00000 0.00000 0.99110 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04003 0.00000 0.00000 0.99110 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.63326 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.63326 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38202 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.63326 ... ... only 12 components have been written... "PAW+U" part of augmentation waves occupancies Rhoij: Atom # 1 - L=2 ONLY - Spin component 1 0.99415 0.00000 0.00000 0.00000 0.00000 0.01295 0.00000 0.00000 0.00000 0.00000 0.00000 0.99415 0.00000 0.00000 0.00000 0.00000 0.01295 0.00000 0.00000 0.00000 0.00000 0.00000 0.98612 0.00000 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 0.00000 0.00000 0.00000 0.99415 0.00000 0.00000 0.00000 0.00000 0.01295 0.00000 0.00000 0.00000 0.00000 0.00000 0.98612 0.00000 0.00000 0.00000 0.00000 0.00393 0.01295 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000 0.00000 0.01295 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 0.00000 0.00000 0.00230 0.00000 0.00000 0.00000 0.00000 0.00000 0.01295 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 0.00000 0.00000 0.00230 Atom # 1 - L=2 ONLY - Spin component 2 0.62887 0.00000 0.00000 0.00000 0.00000 0.04358 0.00000 0.00000 0.00000 0.00000 0.00000 0.62887 0.00000 0.00000 0.00000 0.00000 0.04358 0.00000 0.00000 0.00000 0.00000 0.00000 0.37861 0.00000 0.00000 0.00000 0.00000 0.03511 0.00000 0.00000 0.00000 0.00000 0.00000 0.62887 0.00000 0.00000 0.00000 0.00000 0.04358 0.00000 0.00000 0.00000 0.00000 0.00000 0.37861 0.00000 0.00000 0.00000 0.00000 0.03511 0.04358 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.04358 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.03511 0.00000 0.00000 0.00000 0.00000 0.00342 0.00000 0.00000 0.00000 0.00000 0.00000 0.04358 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.03511 0.00000 0.00000 0.00000 0.00000 0.00342 Atom # 2 - L=2 ONLY - Spin component 1 0.99464 0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 0.99464 0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 0.98662 0.00000 0.00000 0.00000 0.00000 0.00429 0.00000 0.00000 0.00000 0.00000 0.00000 0.99464 0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 0.98662 0.00000 0.00000 0.00000 0.00000 0.00429 0.01337 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00429 0.00000 0.00000 0.00000 0.00000 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00429 0.00000 0.00000 0.00000 0.00000 0.00229 Atom # 2 - L=2 ONLY - Spin component 2 0.63326 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 0.00000 0.00000 0.00000 0.63326 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 0.00000 0.00000 0.00000 0.38202 0.00000 0.00000 0.00000 0.00000 0.03527 0.00000 0.00000 0.00000 0.00000 0.00000 0.63326 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 0.00000 0.00000 0.00000 0.38202 0.00000 0.00000 0.00000 0.00000 0.03527 0.04372 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.03527 0.00000 0.00000 0.00000 0.00000 0.00342 0.00000 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.03527 0.00000 0.00000 0.00000 0.00000 0.00342 ---------- DFT+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 Atom 1. Occ. for lpawu and for spin 1 = 4.12205 Atom 1. Occ. for lpawu and for spin 2 = 1.68394 => On atom 1, local Mag. for lpawu is -2.438105 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 0.81617 0.00000 0.00000 0.00000 0.00000 0.00000 0.81617 0.00000 0.00000 0.00000 0.00000 0.00000 0.83677 0.00000 0.00000 0.00000 0.00000 0.00000 0.81617 0.00000 0.00000 0.00000 0.00000 0.00000 0.83677 Occupation matrix for spin 2 0.41178 0.00000 0.00000 0.00000 0.00000 0.00000 0.41178 0.00000 0.00000 0.00000 0.00000 0.00000 0.22430 0.00000 0.00000 0.00000 0.00000 0.00000 0.41178 0.00000 0.00000 0.00000 0.00000 0.00000 0.22430 ====== For Atom 2, occupations for correlated orbitals. lpawu = 2 Atom 2. Occ. for lpawu and for spin 1 = 4.11799 Atom 2. Occ. for lpawu and for spin 2 = 1.69874 => On atom 2, local Mag. for lpawu is -2.419251 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 0.81531 0.00000 0.00000 0.00000 0.00000 0.00000 0.81531 0.00000 0.00000 0.00000 0.00000 0.00000 0.83604 0.00000 0.00000 0.00000 0.00000 0.00000 0.81531 0.00000 0.00000 0.00000 0.00000 0.00000 0.83604 Occupation matrix for spin 2 0.41509 0.00000 0.00000 0.00000 0.00000 0.00000 0.41509 0.00000 0.00000 0.00000 0.00000 0.00000 0.22674 0.00000 0.00000 0.00000 0.00000 0.00000 0.41509 0.00000 0.00000 0.00000 0.00000 0.00000 0.22674 ---------- calculate U, (J) start ---------- All pawujat ok and equal to 1 macro_uj=1 and nspden=2: standard determination of Hubbard U-parameter ********************************************************************* ************************ Linear Response U ************************ Info printed for perturbed atom: 1 Perturbations Occupations --------------- ----------------------------- alpha [eV] Unscreened Screened --------------- ----------------------------- 0.0000000000 5.8155671412 5.8155671412 0.1000000000 5.7846782982 5.8059777188 Scalar response functions: Chi0 [eV^-1]: -0.68642 Chi [eV^-1]: -0.09589 The scalar U from the two-point regression scheme is 8.97132 eV. ********************************************************************* ********************************************************************* Note: For more reliable linear regressions of the response matrices, it is advised that you have more than two points. See the LRUJ protocol for more information. URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV] URES 1 2 4.69390 4.59799 3.56541 3.10196 URES 2 16 9.38770 8.37814 6.49664 5.65217 URES 3 54 14.08160 8.73853 6.77609 5.89530 URES 4 128 18.77540 8.81759 6.83739 5.94864 URES 5 250 23.46930 8.84452 6.85828 5.96681 ---------- calculate U, (J) end -------------- ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.701E-13; max= 61.636E-13 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.43407023527890 1.43407023527890 1.43407023527890 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.420000000000 5.420000000000 5.420000000000 bohr = 2.868140470558 2.868140470558 2.868140470558 angstroms Fermi (or HOMO) energy (hartree) = 0.25118 Average Vxc (hartree)= -0.50514 Magnetization (Bohr magneton)= 4.59259259E+00 Total spin up = 1.82962963E+01 Total spin down = 1.37037037E+01 Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP: kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord) -3.00224 -2.99710 -1.74883 -1.74883 -1.74610 -1.74051 -1.73908 -1.73908 0.01988 0.11532 0.11532 0.16652 0.16652 0.18864 0.21130 0.21130 0.21467 0.24043 0.24043 0.54723 0.54723 0.60283 0.96810 0.96810 0.98033 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN: kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord) -2.90014 -2.89558 -1.64983 -1.64983 -1.64652 -1.64160 -1.63954 -1.63954 0.02421 0.18011 0.18011 0.24100 0.24100 0.26201 0.29532 0.30882 0.30882 0.32635 0.32635 0.57600 0.57600 0.62868 0.97591 0.97591 0.99285 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.88342084638082E+01 hartree : 4.68095094802510E+01 xc : -2.34850560186035E+01 Ewald energy : -1.71889993187126E+02 psp_core : 1.45811374803459E+01 local_psp : -1.18681199096442E+02 spherical_terms : -1.48371422445350E+01 internal : -2.48668535122301E+02 '-kT*entropy' : 5.08873107438515E-05 total_energy : -2.48668484234991E+02 total_energy_eV : -6.76661357840269E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -2.92626492906089E+01 Ewald energy : -1.71889993187126E+02 psp_core : 1.45811374803459E+01 xc_dc : -3.96338108877205E+01 spherical_terms : -2.24418762609494E+01 internal : -2.48647192146059E+02 '-kT*entropy' : 5.08873107438515E-05 total_energy_dc : -2.48647141258749E+02 total_energy_dc_eV : -6.76603280648345E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.34577247E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.34577247E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.34577247E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.1612E+02 GPa] - sigma(1 1)= 2.16120051E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.16120051E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.16120051E+02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr amu 5.58470000E+01 atvshift 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 chkprim 0 diemix 4.50000000E-01 dmatpuopt 3 ecut 8.00000000E+00 Hartree etotal -2.4864714126E+02 fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 irdwfk 1 istwfk 0 0 0 9 ixc 11 kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 1.62600000E+01 lpawu 2 macro_uj 1 P mkmem 4 natom 2 nband 25 natvshift 5 nbdbuf 2 ngfft 15 15 15 ngfftdg 32 32 32 nkpt 4 nspden 2 nsppol 2 nsym 48 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 4 pawecutdg 4.00000000E+01 Hartree pawujrad 2.6686600000E+00 Bohr prtden 0 prteig 0 prtwf 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 221 strten 7.3457724700E-03 7.3457724700E-03 7.3457724700E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 tolvrs 1.00000000E-08 tsmear 1.83746627E-03 Hartree typat 1 1 usepawu 1 useylm 1 wtk 0.29630 0.44444 0.22222 0.03704 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4340702353E+00 1.4340702353E+00 1.4340702353E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7100000000E+00 2.7100000000E+00 2.7100000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 26.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Gamma and beta cerium: DFT+U calculations of ground-state parameters. - B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008). - Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a - - [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [3] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [4] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [5] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - Proc. 0 individual time (sec): cpu= 3.1 wall= 3.2 ================================================================================ Calculation completed. .Delivered 10 WARNINGs and 5 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.1 wall= 3.2