.Version 9.11.6.8 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 : Tue 23 Jan 2024. - ( at 17h09 ) - input file -> /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/TestBot_MPI1/v9_t89/t89.abi - output file -> t89.abo - root for input files -> t89i - root for output files -> t89o - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. invars1: COMMENT - With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default. DATASET 1 : magnetic group, Shubnikov type III Fedorov space group R3 2 (#155); Bravais hR (rhombohedral) Magnetic point group 32' (# 30) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 1 mpw = 201 nfft = 4096 nkpt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 14.681 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 2 : magnetic group, Shubnikov type III Fedorov space group R3 2 (#155); Bravais hR (rhombohedral) Magnetic point group 32' (# 30) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 1 mpw = 201 nfft = 4096 nkpt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 14.681 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 3 : magnetic group, Shubnikov type III Fedorov space group R3 2 (#155); Bravais hR (rhombohedral) Magnetic point group 32' (# 30) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 1 mpw = 201 nfft = 4096 nkpt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 14.681 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 4 : magnetic group, Shubnikov type III Fedorov space group R3 2 (#155); Bravais hR (rhombohedral) Magnetic point group 32' (# 30) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 1 mpw = 201 nfft = 4096 nkpt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 14.681 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 5 : magnetic group, Shubnikov type III Fedorov space group R3 2 (#155); Bravais hR (rhombohedral) Magnetic point group 32' (# 30) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2 nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 1 mpw = 201 nfft = 4096 nkpt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 24 nfftf = 13824 ================================================================================ P This job should need less than 14.681 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 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 chksymbreak 0 ecut 1.40000000E+01 Hartree - fftalg 312 istwfk 1 ixc -101130 jdtset 1 2 3 4 5 jpawu 3.67493254E-02 Hartree kptopt 3 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 4.69385769E+00 lpawu 2 P mkmem 1 natom 1 nband 24 ndtset 5 ngfft 16 16 16 ngfftdg 24 24 24 nkpt 1 nline 12 nspden 4 nspinor 2 nstep1 31 nstep2 30 nstep3 32 nstep4 33 nstep5 34 nsym 6 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 occopt 7 pawcpxocc 2 pawecutdg 3.00000000E+01 Hartree pawprtvol -3 pawspnorb 1 pawxcdev1 0 pawxcdev2 1 pawxcdev3 2 pawxcdev4 1 pawxcdev5 2 prtvol 3 ptgroupma 30 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 spgroup 155 spinat 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 symafm 1 -1 1 -1 1 -1 symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0 tolvrs 1.00000000E-15 tsmear 5.06690467E-03 Hartree typat 1 upawu 2.20495952E-01 Hartree usepawu1 4 usepawu2 4 usepawu3 4 usepawu4 1 usepawu5 1 useylm 1 znucl 26.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, } cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11531574 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80687083 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1332 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 4.97277064E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000 ****************************************** DFT+U Method used: FLL with no spin polarization in the xc functional Magnetic DC : option_interaction = 3 ****************************************** ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 31, nline: 12, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-15, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -122.41538450649 -1.224E+02 1.696E+01 5.384E+00 ETOT 2 -124.62022769020 -2.205E+00 8.552E-04 1.112E+01 ETOT 3 -124.61837615088 1.852E-03 1.573E-04 1.186E+01 ETOT 4 -124.67112136572 -5.275E-02 2.454E-03 4.630E+00 ETOT 5 -124.67324001985 -2.119E-03 4.162E-03 1.351E-01 ETOT 6 -124.67396741941 -7.274E-04 3.081E-04 6.582E-03 ETOT 7 -124.67409327493 -1.259E-04 2.749E-05 2.283E-03 ETOT 8 -124.67421247399 -1.192E-04 1.268E-04 9.273E-04 ETOT 9 -124.67427326205 -6.079E-05 3.636E-05 3.356E-04 ETOT 10 -124.67431436291 -4.110E-05 4.947E-05 9.479E-05 ETOT 11 -124.67433101298 -1.665E-05 1.937E-05 7.514E-05 ETOT 12 -124.67434691933 -1.591E-05 4.483E-05 6.135E-05 ETOT 13 -124.67435367733 -6.758E-06 1.556E-05 4.278E-05 ETOT 14 -124.67435535896 -1.682E-06 1.105E-05 7.960E-06 ETOT 15 -124.67435566698 -3.080E-07 1.261E-07 1.227E-06 ETOT 16 -124.67435575990 -9.293E-08 9.066E-07 1.123E-06 ETOT 17 -124.67435579871 -3.880E-08 5.031E-07 3.726E-07 ETOT 18 -124.67435583269 -3.398E-08 6.411E-08 1.885E-07 ETOT 19 -124.67435584635 -1.366E-08 1.918E-08 8.219E-08 ETOT 20 -124.67435584926 -2.910E-09 6.188E-09 2.520E-09 ETOT 21 -124.67435585032 -1.058E-09 1.553E-09 2.096E-09 ETOT 22 -124.67435585081 -4.928E-10 1.200E-09 1.154E-09 ETOT 23 -124.67435585102 -2.067E-10 2.096E-10 8.905E-10 ETOT 24 -124.67435585112 -1.060E-10 1.033E-09 1.563E-10 ETOT 25 -124.67435585113 -9.990E-12 3.635E-12 4.486E-11 ETOT 26 -124.67435585114 -3.880E-12 8.938E-13 2.255E-11 ETOT 27 -124.67435585114 -6.395E-13 2.262E-12 2.566E-12 ETOT 28 -124.67435585114 -6.963E-13 2.726E-13 2.234E-12 ETOT 29 -124.67435585114 -6.253E-13 1.311E-12 4.383E-13 ETOT 30 -124.67435585114 7.105E-14 6.849E-14 2.054E-13 ETOT 31 -124.67435585114 -7.105E-14 1.055E-13 1.064E-13 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.99012877E-04 sigma(3 2)= -8.84139721E-04 sigma(2 2)= -4.99012877E-04 sigma(3 1)= -8.84139721E-04 sigma(3 3)= -4.99012877E-04 sigma(2 1)= -8.84139721E-04 scprqt: WARNING - nstep= 31 was not enough SCF cycles to converge; density residual= 1.064E-13 exceeds tolvrs= 1.000E-15 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ -2.7100000, 2.7100000, 2.7100000, ] - [ 2.7100000, -2.7100000, 2.7100000, ] - [ 2.7100000, 2.7100000, -2.7100000, ] lattice_lengths: [ 4.69386, 4.69386, 4.69386, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 7.9610044E+01 convergence: {deltae: -7.105E-14, res2: 1.064E-13, residm: 1.055E-13, diffor: null, } etotal : -1.24674356E+02 entropy : 0.00000000E+00 fermie : 3.36882326E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.99012877E-04, -8.84139721E-04, -8.84139721E-04, ] - [ -8.84139721E-04, -4.99012877E-04, -8.84139721E-04, ] - [ -8.84139721E-04, -8.84139721E-04, -4.99012877E-04, ] pressure_GPa: 1.4681E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ -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. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 14.440041 2.183136 2.183136 2.183136 --------------------------------------------------------------------- Total magnetization (spheres) 2.183136 2.183136 2.183136 Total magnetization (exact) 2.297966 2.297966 2.297966 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.579912327882832 Compensation charge over fine fft grid = 8.579851165018543 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.37791 0.24342 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00455 -0.00455 0.00000 -0.00455 0.00000 0.00383 0.00383 0.00000 0.00383 0.00000 0.24342 0.06956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00072 0.00000 0.00072 0.00000 -0.00053 -0.00053 0.00000 -0.00053 0.00000 0.00000 0.00000 -1.76679 -0.00391 -0.00391 0.15415 0.00381 0.00381 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00391 -1.76679 -0.00391 0.00381 0.15415 0.00381 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00391 -0.00391 -1.76679 0.00381 0.00381 0.15415 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.15415 0.00381 0.00381 2.95094 -0.00245 -0.00245 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00381 0.15415 0.00381 -0.00245 2.95094 -0.00245 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00381 0.00381 0.15415 -0.00245 -0.00245 2.95094 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00455 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.27344 -0.00268 0.00617 -0.00268 0.00000 -0.21026 0.00214 -0.00295 0.00214 0.00000 -0.00455 0.00072 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00268 -0.27108 -0.00002 -0.00215 0.00674 0.00214 -0.21089 0.00065 0.00200 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00617 -0.00002 -0.27051 -0.00002 0.00000 -0.00295 0.00065 -0.21059 0.00065 0.00000 -0.00455 0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00268 -0.00215 -0.00002 -0.27108 -0.00674 0.00214 0.00200 0.00065 -0.21089 0.00293 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00674 0.00000 -0.00674 -0.27164 0.00000 -0.00293 0.00000 0.00293 -0.21029 0.00383 -0.00053 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.21026 0.00214 -0.00295 0.00214 0.00000 0.54105 -0.00170 0.00446 -0.00170 0.00000 0.00383 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00214 -0.21089 0.00065 0.00200 -0.00293 -0.00170 0.54288 0.00015 -0.00129 0.00495 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00295 0.00065 -0.21059 0.00065 0.00000 0.00446 0.00015 0.54326 0.00015 0.00000 0.00383 -0.00053 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00214 0.00200 0.00065 -0.21089 0.00293 -0.00170 -0.00129 0.00015 0.54288 -0.00495 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00293 0.00000 0.00293 -0.21029 0.00000 0.00495 0.00000 -0.00495 0.54239 max. value= 2.95E+00, min. value= -2.38E+00 === IMAGINARY PART: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01836 -0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.01836 0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.02372 -0.00000 -0.00000 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00091 0.00000 0.00758 0.00000 -0.00758 0.62010 -0.00000 0.00130 0.00000 -0.00130 -0.03569 0.00492 0.00110 0.00087 0.00110 -0.00000 0.00006 0.00001 -0.00005 0.00001 0.00000 0.00088 0.00395 0.00035 0.00056 0.00130 0.00001 0.00004 -0.00003 0.00000 -0.00008 -0.00160 0.00199 -0.03488 0.00199 0.00000 -0.00005 -0.00003 0.00201 -0.00003 -0.00000 0.00088 0.00056 0.00035 0.00395 -0.00130 0.00001 0.00000 -0.00003 0.00004 0.00008 -0.00000 -0.00091 0.00000 0.00091 -0.03569 0.00000 -0.00008 -0.00000 0.00008 0.00205 === IMAGINARY PART: -0.00000 0.18003 0.00000 -0.18003 -0.08076 0.00000 0.00227 -0.00000 -0.00227 0.00637 -0.18003 0.00000 -0.00065 0.16233 0.00061 -0.00194 0.00034 -0.00027 0.00342 -0.00019 -0.00000 0.00065 0.00000 -0.00065 0.00371 -0.00000 -0.00011 0.00000 0.00011 -0.00027 0.18003 -0.16233 0.00065 -0.00000 0.00061 0.00194 -0.00342 0.00027 -0.00034 -0.00019 0.08076 -0.00061 -0.00371 -0.00061 0.00000 -0.00147 -0.00018 0.00022 -0.00018 0.00000 -0.00000 0.00194 0.00000 -0.00194 0.00147 0.00000 0.00003 -0.00000 -0.00003 -0.00007 -0.00227 -0.00034 0.00011 0.00342 0.00018 -0.00003 -0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00027 -0.00000 -0.00027 -0.00022 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00227 -0.00342 -0.00011 0.00034 0.00018 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00637 0.00019 0.00027 0.00019 -0.00000 0.00007 0.00001 -0.00002 0.00001 0.00000 ---------- DFT+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 => On atom 1, for lpawu, local Mag. x is 0.21874401E+01 local Mag. y is 0.21874401E+01 local Mag. z is 0.21874401E+01 norm of Mag. is 0.37887575E+01 (along mag axis) occ. for majority spin is = 4.71533 (along mag axis) occ. for minority spin is = 0.92658 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.80767, -0.00000) ( -0.03012, -0.05247) ( -0.01006, -0.00000) ( -0.03012, 0.05247) ( 0.00000, -0.01461) ( ( -0.03012, 0.05247) ( 0.79574, 0.00000) ( -0.00924, -0.01881) ( -0.03262, -0.06045) ( -0.01526, -0.01044) ( ( -0.01006, 0.00000) ( -0.00924, 0.01881) ( 0.75452, -0.00000) ( -0.00924, -0.01881) ( 0.00000, -0.00131) ( ( -0.03012, -0.05247) ( -0.03262, 0.06045) ( -0.00924, 0.01881) ( 0.79574, -0.00000) ( 0.01526, -0.01044) ( ( 0.00000, 0.01461) ( -0.01526, 0.01044) ( 0.00000, 0.00131) ( 0.01526, 0.01044) ( 0.76102, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.42946, 0.00000) ( -0.11890, -0.20791) ( -0.03262, -0.00000) ( -0.11890, 0.20791) ( -0.00000, 0.05743) ( ( -0.11890, 0.20791) ( 0.44139, -0.00000) ( 0.03058, -0.01827) ( -0.11640, -0.19992) ( -0.02170, -0.01096) ( ( -0.03262, 0.00000) ( 0.03058, 0.01827) ( 0.21075, -0.00000) ( 0.03058, -0.01827) ( -0.00000, -0.00466) ( ( -0.11890, -0.20791) ( -0.11640, 0.19992) ( 0.03058, 0.01827) ( 0.44139, 0.00000) ( 0.02170, -0.01096) ( ( -0.00000, -0.05743) ( -0.02170, 0.01096) ( -0.00000, 0.00466) ( 0.02170, 0.01096) ( 0.20425, 0.00000) ( Occupation matrix for component up-dwn ( 0.17717, -0.17717) ( 0.11412, 0.03583) ( 0.01310, -0.01310) ( -0.03583, -0.11412) ( -0.01554, -0.01554) ( ( -0.02534, -0.11961) ( 0.18911, -0.17717) ( -0.00555, 0.02402) ( 0.12211, 0.03333) ( 0.00941, -0.00085) ( ( 0.01238, -0.01238) ( -0.00573, -0.03836) ( 0.27676, -0.27676) ( 0.03836, 0.00573) ( 0.00449, 0.00449) ( ( 0.11961, 0.02534) ( -0.03333, -0.12211) ( -0.02402, 0.00555) ( 0.17717, -0.18911) ( -0.00085, 0.00941) ( ( -0.01574, -0.01574) ( 0.01013, -0.03686) ( 0.00114, 0.00114) ( -0.03686, 0.01013) ( 0.27351, -0.27351) ( Occupation matrix for component dwn-up ( 0.17717, 0.17717) ( -0.02534, 0.11961) ( 0.01238, 0.01238) ( 0.11961, -0.02534) ( -0.01574, 0.01574) ( ( 0.11412, -0.03583) ( 0.18911, 0.17717) ( -0.00573, 0.03836) ( -0.03333, 0.12211) ( 0.01013, 0.03686) ( ( 0.01310, 0.01310) ( -0.00555, -0.02402) ( 0.27676, 0.27676) ( -0.02402, -0.00555) ( 0.00114, -0.00114) ( ( -0.03583, 0.11412) ( 0.12211, -0.03333) ( 0.03836, -0.00573) ( 0.17717, 0.18911) ( -0.03686, -0.01013) ( ( -0.01554, 0.01554) ( 0.00941, 0.00085) ( 0.00449, -0.00449) ( -0.00085, -0.00941) ( 0.27351, 0.27351) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.79895, 0.00000) ( -0.02844, -0.02844) ( 0.00000, -0.00618) ( 0.00876, -0.00876) ( -0.02332, 0.00000) ( ( -0.02844, 0.02844) ( 0.85619, -0.00000) ( 0.00676, 0.00676) ( 0.00000, 0.03262) ( 0.05415, -0.05415) ( ( 0.00000, 0.00618) ( 0.00676, -0.00676) ( 0.75452, -0.00000) ( 0.01984, 0.01984) ( 0.00000, -0.00804) ( ( 0.00876, 0.00876) ( 0.00000, -0.03262) ( 0.01984, -0.01984) ( 0.73528, -0.00000) ( -0.01358, -0.01358) ( ( -0.02332, -0.00000) ( 0.05415, 0.05415) ( 0.00000, 0.00804) ( -0.01358, 0.01358) ( 0.76973, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.25943, 0.00000) ( -0.14707, -0.14707) ( -0.00000, -0.01977) ( 0.03914, -0.03914) ( -0.11260, -0.00000) ( ( -0.14707, 0.14707) ( 0.64131, 0.00000) ( 0.03454, 0.03454) ( 0.00000, 0.11640) ( 0.17973, -0.17973) ( ( -0.00000, 0.01977) ( 0.03454, -0.03454) ( 0.21075, -0.00000) ( -0.00870, -0.00870) ( -0.00000, -0.02636) ( ( 0.03914, 0.03914) ( -0.00000, -0.11640) ( -0.00870, 0.00870) ( 0.24147, 0.00000) ( -0.04987, -0.04987) ( ( -0.11260, 0.00000) ( 0.17973, 0.17973) ( -0.00000, 0.02636) ( -0.04987, 0.04987) ( 0.37428, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( 0.22524, -0.22524) ( 0.07726, 0.00000) ( 0.01007, 0.01007) ( 0.00000, 0.02570) ( 0.06380, -0.06380) ( ( 0.00000, -0.11020) ( 0.10542, -0.10542) ( -0.03397, 0.00000) ( -0.03842, -0.03842) ( 0.00000, 0.12902) ( ( -0.00558, -0.00558) ( 0.00000, 0.00811) ( 0.27676, -0.27676) ( -0.05425, 0.00000) ( 0.01193, 0.01193) ( ( -0.02450, 0.00000) ( 0.05036, 0.05036) ( 0.00000, -0.00785) ( 0.26086, -0.26086) ( 0.02619, -0.00000) ( ( 0.03253, -0.03253) ( -0.15099, 0.00000) ( -0.00846, -0.00846) ( 0.00000, -0.04596) ( 0.22544, -0.22544) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( 0.22524, 0.22524) ( 0.00000, 0.11020) ( -0.00558, 0.00558) ( -0.02450, 0.00000) ( 0.03253, 0.03253) ( ( 0.07726, 0.00000) ( 0.10542, 0.10542) ( 0.00000, -0.00811) ( 0.05036, -0.05036) ( -0.15099, 0.00000) ( ( 0.01007, -0.01007) ( -0.03397, 0.00000) ( 0.27676, 0.27676) ( 0.00000, 0.00785) ( -0.00846, 0.00846) ( ( 0.00000, -0.02570) ( -0.03842, 0.03842) ( -0.05425, 0.00000) ( 0.26086, 0.26086) ( 0.00000, 0.04596) ( ( 0.06380, 0.06380) ( 0.00000, -0.12902) ( 0.01193, -0.01193) ( 0.02619, 0.00000) ( 0.22544, 0.22544) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.706, -0.000) ( -0.052, -0.052) ( 0.000, 0.021) ( 0.014, -0.014) ( -0.267, 0.267) ( -0.109, 0.000) ( 0.051, 0.051) ( -0.000, 0.020) ( 0.024, -0.024) ( -0.047, -0.000) ( ( -0.052, 0.052) ( 0.631, -0.000) ( -0.089, -0.089) ( -0.000, -0.095) ( -0.000, 0.098) ( -0.041, 0.041) ( -0.309, -0.000) ( 0.147, 0.147) ( -0.000, -0.070) ( -0.047, 0.047) ( ( -0.000, -0.021) ( -0.089, 0.089) ( 0.500, 0.000) ( -0.126, -0.126) ( 0.034, 0.034) ( -0.000, -0.096) ( -0.162, 0.162) ( -0.262, 0.000) ( 0.149, 0.149) ( 0.000, 0.041) ( ( 0.014, 0.014) ( -0.000, 0.095) ( -0.126, 0.126) ( 0.426, 0.000) ( -0.090, -0.000) ( 0.147, 0.147) ( -0.000, -0.043) ( -0.101, 0.101) ( -0.129, 0.000) ( 0.208, 0.208) ( ( -0.267, -0.267) ( -0.000, -0.098) ( 0.034, -0.034) ( -0.090, -0.000) ( 0.259, 0.000) ( -0.031, -0.031) ( -0.000, 0.054) ( 0.020, -0.020) ( -0.072, -0.000) ( 0.033, 0.033) ( ( -0.109, -0.000) ( -0.041, -0.041) ( -0.000, 0.096) ( 0.147, -0.147) ( -0.031, 0.031) ( 0.735, 0.000) ( 0.079, 0.079) ( 0.000, 0.065) ( 0.128, -0.128) ( -0.145, 0.000) ( ( 0.051, -0.051) ( -0.309, -0.000) ( -0.162, -0.162) ( -0.000, 0.043) ( -0.000, -0.054) ( 0.079, -0.079) ( 0.436, -0.000) ( 0.150, 0.150) ( -0.000, 0.051) ( 0.028, -0.028) ( ( -0.000, -0.020) ( 0.147, -0.147) ( -0.262, 0.000) ( -0.101, -0.101) ( 0.020, 0.020) ( -0.000, -0.065) ( 0.150, -0.150) ( 0.496, -0.000) ( 0.151, 0.151) ( 0.000, 0.023) ( ( 0.024, 0.024) ( -0.000, 0.070) ( 0.149, -0.149) ( -0.129, -0.000) ( -0.072, 0.000) ( 0.128, 0.128) ( -0.000, -0.051) ( 0.151, -0.151) ( 0.684, -0.000) ( 0.089, 0.089) ( ( -0.047, 0.000) ( -0.047, -0.047) ( -0.000, -0.041) ( 0.208, -0.208) ( 0.033, -0.033) ( -0.145, -0.000) ( 0.028, 0.028) ( 0.000, -0.023) ( 0.089, -0.089) ( 0.770, 0.000) ( ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.427E-15; max= 10.554E-14 0.0000 0.0000 0.0000 1 1.05536E-13 kpt; spin; max resid(k); each band: 3.07E-17 3.15E-17 1.72E-17 1.72E-17 1.69E-17 1.69E-17 1.44E-19 1.45E-19 9.94E-18 9.12E-18 7.12E-16 2.89E-15 8.33E-14 2.56E-15 1.06E-13 3.75E-16 9.09E-14 4.98E-15 1.24E-15 5.58E-15 5.23E-19 7.45E-19 4.58E-19 2.89E-19 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -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 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 prteigrs : about to open file t89o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.33688 Average Vxc (hartree)= -0.46086 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.85242 -2.85241 -1.63582 -1.63582 -1.58243 -1.58243 -1.57241 -1.57241 0.01872 0.01875 0.12899 0.16006 0.16042 0.18832 0.18995 0.28266 0.42167 0.42294 0.49972 0.50190 1.20799 1.20799 1.20799 1.20799 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 2.5456E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.4929E+00 at reduced coord. 0.0000 0.0417 0.0000 ) Minimum= 3.0633E-02 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= 3.0633E-02 at reduced coord. 0.7500 0.2500 0.5000 Integrated= 1.6000E+01 x component of magnetization [el/Bohr^3] ) Maximum= 3.7685E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6361E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.4013E-04 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= 3.4013E-04 at reduced coord. 0.5000 0.2500 0.7500 Integrated= 2.2980E+00 y component of magnetization [el/Bohr^3] ) Maximum= 3.7685E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6361E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.4013E-04 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 3.4013E-04 at reduced coord. 0.2500 0.5000 0.7500 Integrated= 2.2980E+00 z component of magnetization [el/Bohr^3] ) Maximum= 3.7685E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6361E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.4013E-04 at reduced coord. 0.7500 0.2500 0.5000 )Next minimum= 3.4013E-04 at reduced coord. 0.2500 0.7500 0.5000 Integrated= 2.2980E+00 Magnetization (absolute value) [el/Bohr^3] ) Maximum= 6.5272E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 6.2979E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 5.9844E-04 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= 5.9844E-04 at reduced coord. 0.7500 0.2500 0.5000 Integrated= 3.9812E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 5.2349E-01 at reduced coord. 0.6250 0.6250 0.6250 )Next maximum= 5.2349E-01 at reduced coord. 0.3750 0.3750 0.3750 ) Minimum= 1.9536E-02 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 1.9536E-02 at reduced coord. 0.2500 0.7500 0.5000 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.18495232977532E+01 hartree : 2.42110300463974E+01 xc : -3.40623133757892E+00 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 local_psp : -6.64074955310633E+01 spherical_terms : -1.12225968808612E+01 internal : -1.24674355876052E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy : -1.24674355876052E+02 total_energy_eV : -3.39256175524150E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.41382865001976E+01 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 xc_dc : -2.31803230043390E+01 spherical_terms : -7.65716087590432E+00 internal : -1.24674355851140E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy_dc : -1.24674355851140E+02 total_energy_dc_eV : -3.39256175456360E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.99012877E-04 sigma(3 2)= -8.84139721E-04 sigma(2 2)= -4.99012877E-04 sigma(3 1)= -8.84139721E-04 sigma(3 3)= -4.99012877E-04 sigma(2 1)= -8.84139721E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.4681E+01 GPa] - sigma(1 1)= -1.46814632E+01 sigma(3 2)= -2.60122843E+01 - sigma(2 2)= -1.46814632E+01 sigma(3 1)= -2.60122843E+01 - sigma(3 3)= -1.46814632E+01 sigma(2 1)= -2.60122843E+01 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, } cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11531574 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80687083 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1332 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000 ****************************************** DFT+U Method used: FLL with no spin polarization in the xc functional Magnetic DC : option_interaction = 3 ****************************************** ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 30, nline: 12, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-15, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -122.41538450649 -1.224E+02 1.696E+01 5.384E+00 ETOT 2 -124.61989616455 -2.205E+00 8.554E-04 1.117E+01 ETOT 3 -124.61800462153 1.892E-03 1.591E-04 1.194E+01 ETOT 4 -124.67060800863 -5.260E-02 2.602E-03 4.690E+00 ETOT 5 -124.67268090750 -2.073E-03 4.368E-03 1.367E-01 ETOT 6 -124.67340000029 -7.191E-04 3.068E-04 6.524E-03 ETOT 7 -124.67352739912 -1.274E-04 2.790E-05 2.198E-03 ETOT 8 -124.67364373345 -1.163E-04 1.192E-04 8.721E-04 ETOT 9 -124.67370501980 -6.129E-05 6.724E-05 3.340E-04 ETOT 10 -124.67374179140 -3.677E-05 4.732E-05 8.228E-05 ETOT 11 -124.67375564600 -1.385E-05 5.943E-06 6.939E-05 ETOT 12 -124.67376915653 -1.351E-05 3.129E-05 1.869E-05 ETOT 13 -124.67377528832 -6.132E-06 1.014E-05 2.219E-05 ETOT 14 -124.67377720363 -1.915E-06 3.654E-06 2.806E-06 ETOT 15 -124.67377775506 -5.514E-07 4.075E-06 9.723E-07 ETOT 16 -124.67377788144 -1.264E-07 7.376E-08 6.420E-07 ETOT 17 -124.67377795315 -7.172E-08 5.832E-07 2.355E-07 ETOT 18 -124.67377798088 -2.773E-08 6.102E-08 1.844E-07 ETOT 19 -124.67377798503 -4.141E-09 3.140E-09 4.264E-08 ETOT 20 -124.67377798782 -2.794E-09 5.266E-09 5.198E-09 ETOT 21 -124.67377798847 -6.468E-10 1.805E-09 1.361E-09 ETOT 22 -124.67377798886 -3.928E-10 1.946E-09 3.595E-10 ETOT 23 -124.67377798891 -5.031E-11 1.045E-10 1.744E-10 ETOT 24 -124.67377798894 -3.216E-11 1.907E-10 4.403E-11 ETOT 25 -124.67377798894 -1.833E-12 1.514E-11 1.350E-11 ETOT 26 -124.67377798894 -3.268E-13 8.842E-12 4.738E-12 ETOT 27 -124.67377798894 -4.263E-13 3.103E-13 1.573E-12 ETOT 28 -124.67377798895 -9.521E-13 3.497E-13 3.501E-13 ETOT 29 -124.67377798895 3.268E-13 2.728E-13 1.227E-13 ETOT 30 -124.67377798895 -4.263E-13 1.062E-13 3.010E-14 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.98409271E-04 sigma(3 2)= -8.87593389E-04 sigma(2 2)= -4.98409271E-04 sigma(3 1)= -8.87593389E-04 sigma(3 3)= -4.98409271E-04 sigma(2 1)= -8.87593389E-04 scprqt: WARNING - nstep= 30 was not enough SCF cycles to converge; density residual= 3.010E-14 exceeds tolvrs= 1.000E-15 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ -2.7100000, 2.7100000, 2.7100000, ] - [ 2.7100000, -2.7100000, 2.7100000, ] - [ 2.7100000, 2.7100000, -2.7100000, ] lattice_lengths: [ 4.69386, 4.69386, 4.69386, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 7.9610044E+01 convergence: {deltae: -4.263E-13, res2: 3.010E-14, residm: 1.062E-13, diffor: null, } etotal : -1.24673778E+02 entropy : 0.00000000E+00 fermie : 3.36810026E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.98409271E-04, -8.87593389E-04, -8.87593389E-04, ] - [ -8.87593389E-04, -4.98409271E-04, -8.87593389E-04, ] - [ -8.87593389E-04, -8.87593389E-04, -4.98409271E-04, ] pressure_GPa: 1.4664E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ 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. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 14.439851 2.183731 2.183731 2.183731 --------------------------------------------------------------------- Total magnetization (spheres) 2.183731 2.183731 2.183731 Total magnetization (exact) 2.298424 2.298424 2.298424 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.579703192267942 Compensation charge over fine fft grid = 8.579642010939796 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.37808 0.24345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00481 -0.00481 0.00000 -0.00481 0.00000 0.00403 0.00403 0.00000 0.00403 0.00000 0.24345 0.06957 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00076 0.00076 0.00000 0.00076 0.00000 -0.00055 -0.00055 0.00000 -0.00055 0.00000 0.00000 0.00000 -1.76696 -0.00414 -0.00414 0.15433 0.00395 0.00395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00414 -1.76696 -0.00414 0.00395 0.15433 0.00395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00414 -0.00414 -1.76696 0.00395 0.00395 0.15433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00241 -0.00001 -0.00006 -0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00020 -0.00003 -0.00539 -0.00023 0.00001 0.00002 0.00000 0.00006 0.00001 0.00205 -0.00205 0.00127 0.00000 -0.00073 0.00003 -0.00003 -0.00006 0.00000 0.00003 -0.00025 0.00014 0.00020 0.00311 0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 Atom # 1 - L=2 ONLY - Component magn (z) === REAL PART: 0.43793 0.10304 0.02329 0.10304 0.00000 0.00489 0.00066 -0.00155 0.00066 -0.00000 0.10304 0.40975 -0.04387 0.09603 0.00778 0.00091 0.00391 0.00198 0.00034 -0.00099 0.02329 -0.04387 0.60657 -0.04387 -0.00000 0.00074 0.00044 -0.03522 0.00044 0.00000 0.10304 0.09603 -0.04387 0.40975 -0.00778 0.00091 0.00034 0.00198 0.00391 0.00099 0.00000 0.00778 -0.00000 -0.00778 0.61975 -0.00000 0.00117 0.00000 -0.00117 -0.03595 0.00489 0.00091 0.00074 0.00091 -0.00000 0.00006 0.00001 -0.00004 0.00001 0.00000 0.00066 0.00391 0.00044 0.00034 0.00117 0.00001 0.00004 -0.00003 -0.00000 -0.00007 -0.00155 0.00198 -0.03522 0.00198 0.00000 -0.00004 -0.00003 0.00204 -0.00003 0.00000 0.00066 0.00034 0.00044 0.00391 -0.00117 0.00001 -0.00000 -0.00003 0.00004 0.00007 -0.00000 -0.00099 0.00000 0.00099 -0.03595 0.00000 -0.00007 0.00000 0.00007 0.00209 === IMAGINARY PART: 0.00000 0.18056 0.00000 -0.18056 -0.07868 0.00000 0.00241 0.00000 -0.00241 0.00622 -0.18056 0.00000 -0.00076 0.16209 -0.00040 -0.00205 0.00035 -0.00022 0.00352 -0.00011 -0.00000 0.00076 -0.00000 -0.00076 0.00327 -0.00000 -0.00010 -0.00000 0.00010 -0.00024 0.18056 -0.16209 0.00076 -0.00000 -0.00040 0.00205 -0.00352 0.00022 -0.00035 -0.00011 0.07868 0.00040 -0.00327 0.00040 0.00000 -0.00147 -0.00020 0.00018 -0.00020 0.00000 -0.00000 0.00205 0.00000 -0.00205 0.00147 -0.00000 0.00003 -0.00000 -0.00003 -0.00007 -0.00241 -0.00035 0.00010 0.00352 0.00020 -0.00003 0.00000 -0.00001 0.00006 -0.00002 -0.00000 0.00022 0.00000 -0.00022 -0.00018 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00241 -0.00352 -0.00010 0.00035 0.00020 0.00003 -0.00006 0.00001 -0.00000 -0.00002 -0.00622 0.00011 0.00024 0.00011 -0.00000 0.00007 0.00002 -0.00001 0.00002 0.00000 ---------- DFT+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 => On atom 1, for lpawu, local Mag. x is 0.21879857E+01 local Mag. y is 0.21879857E+01 local Mag. z is 0.21879857E+01 norm of Mag. is 0.37897024E+01 (along mag axis) occ. for majority spin is = 4.71570 (along mag axis) occ. for minority spin is = 0.92600 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.80771, -0.00000) ( -0.02991, -0.05244) ( -0.01023, -0.00000) ( -0.02991, 0.05244) ( 0.00000, -0.01453) ( ( -0.02991, 0.05244) ( 0.79569, 0.00000) ( -0.00914, -0.01813) ( -0.03285, -0.06075) ( -0.01436, -0.01047) ( ( -0.01023, 0.00000) ( -0.00914, 0.01813) ( 0.75493, -0.00000) ( -0.00914, -0.01813) ( -0.00000, -0.00138) ( ( -0.02991, -0.05244) ( -0.03285, 0.06075) ( -0.00914, 0.01813) ( 0.79569, -0.00000) ( 0.01436, -0.01047) ( ( 0.00000, 0.01453) ( -0.01436, 0.01047) ( -0.00000, 0.00138) ( 0.01436, 0.01047) ( 0.76084, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.42949, -0.00000) ( -0.11906, -0.20828) ( -0.03062, -0.00000) ( -0.11906, 0.20828) ( -0.00000, 0.05566) ( ( -0.11906, 0.20828) ( 0.44150, -0.00000) ( 0.02956, -0.01749) ( -0.11612, -0.19997) ( -0.02102, -0.01009) ( ( -0.03062, 0.00000) ( 0.02956, 0.01749) ( 0.21014, 0.00000) ( 0.02956, -0.01749) ( 0.00000, -0.00433) ( ( -0.11906, -0.20828) ( -0.11612, 0.19997) ( 0.02956, 0.01749) ( 0.44150, 0.00000) ( 0.02102, -0.01009) ( ( -0.00000, -0.05566) ( -0.02102, 0.01009) ( 0.00000, 0.00433) ( 0.02102, 0.01009) ( 0.20423, 0.00000) ( Occupation matrix for component up-dwn ( 0.17709, -0.17709) ( 0.11419, 0.03629) ( 0.01256, -0.01256) ( -0.03629, -0.11419) ( -0.01472, -0.01472) ( ( -0.02503, -0.11955) ( 0.18911, -0.17709) ( -0.00542, 0.02361) ( 0.12250, 0.03334) ( 0.00865, -0.00087) ( ( 0.01256, -0.01256) ( -0.00477, -0.03718) ( 0.27683, -0.27683) ( 0.03718, 0.00477) ( 0.00403, 0.00403) ( ( 0.11955, 0.02503) ( -0.03334, -0.12250) ( -0.02361, 0.00542) ( 0.17709, -0.18911) ( -0.00087, 0.00865) ( ( -0.01546, -0.01546) ( 0.00901, -0.03597) ( 0.00108, 0.00108) ( -0.03597, 0.00901) ( 0.27387, -0.27387) ( Occupation matrix for component dwn-up ( 0.17709, 0.17709) ( -0.02503, 0.11955) ( 0.01256, 0.01256) ( 0.11955, -0.02503) ( -0.01546, 0.01546) ( ( 0.11419, -0.03629) ( 0.18911, 0.17709) ( -0.00477, 0.03718) ( -0.03334, 0.12250) ( 0.00901, 0.03597) ( ( 0.01256, 0.01256) ( -0.00542, -0.02361) ( 0.27683, 0.27683) ( -0.02361, -0.00542) ( 0.00108, -0.00108) ( ( -0.03629, 0.11419) ( 0.12250, -0.03334) ( 0.03718, -0.00477) ( 0.17709, 0.18911) ( -0.03597, -0.00901) ( ( -0.01472, 0.01472) ( 0.00865, 0.00087) ( 0.00403, -0.00403) ( -0.00087, -0.00865) ( 0.27387, 0.27387) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.79881, 0.00000) ( -0.02876, -0.02876) ( 0.00000, -0.00626) ( 0.00932, -0.00932) ( -0.02344, 0.00000) ( ( -0.02876, 0.02876) ( 0.85643, -0.00000) ( 0.00636, 0.00636) ( 0.00000, 0.03285) ( 0.05359, -0.05359) ( ( 0.00000, 0.00626) ( 0.00636, -0.00636) ( 0.75493, -0.00000) ( 0.01928, 0.01928) ( -0.00000, -0.00821) ( ( 0.00932, 0.00932) ( 0.00000, -0.03285) ( 0.01928, -0.01928) ( 0.73494, -0.00000) ( -0.01321, -0.01321) ( ( -0.02344, -0.00000) ( 0.05359, 0.05359) ( -0.00000, 0.00821) ( -0.01321, 0.01321) ( 0.76974, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.26120, 0.00000) ( -0.14811, -0.14811) ( 0.00000, -0.01859) ( 0.03914, -0.03914) ( -0.11263, -0.00000) ( ( -0.14811, 0.14811) ( 0.64147, 0.00000) ( 0.03327, 0.03327) ( 0.00000, 0.11612) ( 0.17923, -0.17923) ( ( 0.00000, 0.01859) ( 0.03327, -0.03327) ( 0.21014, 0.00000) ( -0.00854, -0.00854) ( -0.00000, -0.02471) ( ( 0.03914, 0.03914) ( 0.00000, -0.11612) ( -0.00854, 0.00854) ( 0.24154, 0.00000) ( -0.05007, -0.05007) ( ( -0.11263, 0.00000) ( 0.17923, 0.17923) ( -0.00000, 0.02471) ( -0.05007, 0.05007) ( 0.37252, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( 0.22511, -0.22511) ( 0.07822, 0.00000) ( 0.00964, 0.00964) ( 0.00000, 0.02728) ( 0.06348, -0.06348) ( ( 0.00000, -0.11091) ( 0.10518, -0.10518) ( -0.03338, 0.00000) ( -0.03857, -0.03857) ( 0.00000, 0.12820) ( ( -0.00603, -0.00603) ( 0.00000, 0.00675) ( 0.27683, -0.27683) ( -0.05259, 0.00000) ( 0.01174, 0.01174) ( ( -0.02416, 0.00000) ( 0.05059, 0.05059) ( 0.00000, -0.00766) ( 0.26102, -0.26102) ( 0.02591, -0.00000) ( ( 0.03330, -0.03330) ( -0.15016, 0.00000) ( -0.00811, -0.00811) ( 0.00000, -0.04530) ( 0.22585, -0.22585) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( 0.22511, 0.22511) ( 0.00000, 0.11091) ( -0.00603, 0.00603) ( -0.02416, 0.00000) ( 0.03330, 0.03330) ( ( 0.07822, 0.00000) ( 0.10518, 0.10518) ( 0.00000, -0.00675) ( 0.05059, -0.05059) ( -0.15016, 0.00000) ( ( 0.00964, -0.00964) ( -0.03338, 0.00000) ( 0.27683, 0.27683) ( 0.00000, 0.00766) ( -0.00811, 0.00811) ( ( -0.00000, -0.02728) ( -0.03857, 0.03857) ( -0.05259, 0.00000) ( 0.26102, 0.26102) ( -0.00000, 0.04530) ( ( 0.06348, 0.06348) ( 0.00000, -0.12820) ( 0.01174, -0.01174) ( 0.02591, 0.00000) ( 0.22585, 0.22585) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.705, -0.000) ( -0.052, -0.052) ( 0.000, 0.020) ( 0.015, -0.015) ( -0.268, 0.268) ( -0.110, 0.000) ( 0.051, 0.051) ( -0.000, 0.019) ( 0.023, -0.023) ( -0.046, -0.000) ( ( -0.052, 0.052) ( 0.631, -0.000) ( -0.089, -0.089) ( -0.000, -0.094) ( 0.000, 0.098) ( -0.041, 0.041) ( -0.310, 0.000) ( 0.147, 0.147) ( -0.000, -0.070) ( -0.047, 0.047) ( ( 0.000, -0.020) ( -0.089, 0.089) ( 0.498, 0.000) ( -0.126, -0.126) ( 0.034, 0.034) ( -0.000, -0.095) ( -0.162, 0.162) ( -0.262, 0.000) ( 0.149, 0.149) ( -0.000, 0.040) ( ( 0.015, 0.015) ( -0.000, 0.094) ( -0.126, 0.126) ( 0.424, 0.000) ( -0.090, -0.000) ( 0.147, 0.147) ( -0.000, -0.043) ( -0.101, 0.101) ( -0.129, 0.000) ( 0.208, 0.208) ( ( -0.268, -0.268) ( 0.000, -0.098) ( 0.034, -0.034) ( -0.090, -0.000) ( 0.261, 0.000) ( -0.032, -0.032) ( 0.000, 0.056) ( 0.020, -0.020) ( -0.072, -0.000) ( 0.033, 0.033) ( ( -0.110, -0.000) ( -0.041, -0.041) ( -0.000, 0.095) ( 0.147, -0.147) ( -0.032, 0.032) ( 0.736, 0.000) ( 0.078, 0.078) ( 0.000, 0.067) ( 0.129, -0.129) ( -0.145, 0.000) ( ( 0.051, -0.051) ( -0.310, 0.000) ( -0.162, -0.162) ( -0.000, 0.043) ( 0.000, -0.056) ( 0.078, -0.078) ( 0.436, -0.000) ( 0.150, 0.150) ( -0.000, 0.052) ( 0.028, -0.028) ( ( 0.000, -0.019) ( 0.147, -0.147) ( -0.262, 0.000) ( -0.101, -0.101) ( 0.020, 0.020) ( -0.000, -0.067) ( 0.150, -0.150) ( 0.498, 0.000) ( 0.151, 0.151) ( -0.000, 0.022) ( ( 0.023, 0.023) ( -0.000, 0.070) ( 0.149, -0.149) ( -0.129, -0.000) ( -0.072, 0.000) ( 0.129, 0.129) ( -0.000, -0.052) ( 0.151, -0.151) ( 0.683, -0.000) ( 0.089, 0.089) ( ( -0.046, 0.000) ( -0.047, -0.047) ( 0.000, -0.040) ( 0.208, -0.208) ( 0.033, -0.033) ( -0.145, -0.000) ( 0.028, 0.028) ( -0.000, -0.022) ( 0.089, -0.089) ( 0.770, 0.000) ( ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.349E-15; max= 10.624E-14 0.0000 0.0000 0.0000 1 1.06243E-13 kpt; spin; max resid(k); each band: 2.37E-17 2.19E-17 9.22E-18 9.21E-18 9.35E-18 9.35E-18 8.01E-20 8.01E-20 5.30E-17 5.20E-17 3.51E-15 5.89E-15 2.37E-14 5.71E-15 9.07E-14 5.32E-17 1.06E-13 8.22E-15 3.60E-15 6.43E-16 9.77E-20 9.83E-20 1.10E-19 9.37E-20 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 7.7730E-29; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 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 prteigrs : about to open file t89o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.33681 Average Vxc (hartree)= -0.46086 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.85264 -2.85264 -1.63614 -1.63614 -1.58278 -1.58278 -1.57235 -1.57235 0.01874 0.01876 0.12763 0.16132 0.16163 0.18731 0.18897 0.28391 0.42038 0.42420 0.49877 0.50098 1.20796 1.20796 1.20796 1.20796 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 2.5455E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.4928E+00 at reduced coord. 0.0000 0.0000 0.9583 ) Minimum= 3.0631E-02 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 3.0631E-02 at reduced coord. 0.2500 0.7500 0.5000 Integrated= 1.6000E+01 x component of magnetization [el/Bohr^3] ) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.3964E-04 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= 3.3964E-04 at reduced coord. 0.5000 0.2500 0.7500 Integrated= 2.2984E+00 y component of magnetization [el/Bohr^3] ) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.3964E-04 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 3.3964E-04 at reduced coord. 0.2500 0.5000 0.7500 Integrated= 2.2984E+00 z component of magnetization [el/Bohr^3] ) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.3964E-04 at reduced coord. 0.7500 0.2500 0.5000 )Next minimum= 3.3964E-04 at reduced coord. 0.2500 0.7500 0.5000 Integrated= 2.2984E+00 Magnetization (absolute value) [el/Bohr^3] ) Maximum= 6.5308E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 6.3017E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 5.9688E-04 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 5.9688E-04 at reduced coord. 0.5000 0.7500 0.2500 Integrated= 3.9819E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 5.2302E-01 at reduced coord. 0.6250 0.6250 0.6250 )Next maximum= 5.2302E-01 at reduced coord. 0.3750 0.3750 0.3750 ) Minimum= 1.9486E-02 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= 1.9486E-02 at reduced coord. 0.7500 0.2500 0.5000 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 1.18494601057986E+01 hartree : 2.42096576181143E+01 xc : -3.40629378633684E+00 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 local_psp : -6.64055369835062E+01 spherical_terms : -1.12224794932213E+01 internal : -1.24673778009850E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy : -1.24673778009850E+02 total_energy_eV : -3.39254603070247E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.41395536468437E+01 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 xc_dc : -2.31789285711288E+01 spherical_terms : -7.65671030027422E+00 internal : -1.24673777988946E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy_dc : -1.24673777988946E+02 total_energy_dc_eV : -3.39254603013362E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.98409271E-04 sigma(3 2)= -8.87593389E-04 sigma(2 2)= -4.98409271E-04 sigma(3 1)= -8.87593389E-04 sigma(3 3)= -4.98409271E-04 sigma(2 1)= -8.87593389E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.4664E+01 GPa] - sigma(1 1)= -1.46637046E+01 sigma(3 2)= -2.61138947E+01 - sigma(2 2)= -1.46637046E+01 sigma(3 1)= -2.61138947E+01 - sigma(3 3)= -1.46637046E+01 sigma(2 1)= -2.61138947E+01 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, } cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11531574 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80687083 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1332 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000 ****************************************** DFT+U Method used: FLL with no spin polarization in the xc functional Magnetic DC : option_interaction = 3 ****************************************** ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 17, nstep: 32, nline: 12, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-15, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -122.41538450649 -1.224E+02 1.696E+01 5.384E+00 ETOT 2 -124.61989659455 -2.205E+00 8.554E-04 1.117E+01 ETOT 3 -124.61800663795 1.890E-03 1.591E-04 1.194E+01 ETOT 4 -124.67060177264 -5.260E-02 2.602E-03 4.689E+00 ETOT 5 -124.67267566310 -2.074E-03 4.369E-03 1.362E-01 ETOT 6 -124.67339217812 -7.165E-04 3.040E-04 6.554E-03 ETOT 7 -124.67352032207 -1.281E-04 2.852E-05 2.197E-03 ETOT 8 -124.67363726135 -1.169E-04 1.206E-04 8.744E-04 ETOT 9 -124.67369920281 -6.194E-05 7.715E-05 3.268E-04 ETOT 10 -124.67373597163 -3.677E-05 5.120E-05 8.318E-05 ETOT 11 -124.67374896715 -1.300E-05 4.843E-06 7.770E-05 ETOT 12 -124.67376334955 -1.438E-05 4.511E-05 1.832E-05 ETOT 13 -124.67376906901 -5.719E-06 6.856E-06 8.011E-06 ETOT 14 -124.67377097643 -1.907E-06 3.287E-06 3.166E-06 ETOT 15 -124.67377163609 -6.597E-07 6.198E-06 9.009E-07 ETOT 16 -124.67377179152 -1.554E-07 1.218E-07 6.418E-07 ETOT 17 -124.67377187904 -8.752E-08 5.527E-07 2.239E-07 ETOT 18 -124.67377190654 -2.750E-08 9.498E-08 1.604E-07 ETOT 19 -124.67377190947 -2.932E-09 1.054E-08 3.613E-08 ETOT 20 -124.67377191317 -3.696E-09 1.125E-08 5.126E-09 ETOT 21 -124.67377191368 -5.146E-10 4.554E-09 2.042E-09 ETOT 22 -124.67377191414 -4.589E-10 8.286E-10 6.956E-10 ETOT 23 -124.67377191426 -1.121E-10 6.677E-10 3.965E-10 ETOT 24 -124.67377191435 -8.987E-11 1.972E-10 1.163E-10 ETOT 25 -124.67377191435 5.684E-14 1.133E-10 3.040E-11 ETOT 26 -124.67377191435 -7.176E-12 8.406E-12 1.393E-11 ETOT 27 -124.67377191435 2.032E-12 1.436E-11 5.019E-12 ETOT 28 -124.67377191436 -5.443E-12 6.067E-12 9.802E-13 ETOT 29 -124.67377191435 1.620E-12 3.148E-13 5.316E-13 ETOT 30 -124.67377191436 -7.248E-13 5.671E-13 1.029E-13 ETOT 31 -124.67377191435 3.695E-13 2.007E-14 3.071E-14 ETOT 32 -124.67377191435 1.208E-12 2.299E-14 1.876E-14 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.98366097E-04 sigma(3 2)= -8.87469280E-04 sigma(2 2)= -4.98366097E-04 sigma(3 1)= -8.87469280E-04 sigma(3 3)= -4.98366097E-04 sigma(2 1)= -8.87469280E-04 scprqt: WARNING - nstep= 32 was not enough SCF cycles to converge; density residual= 1.876E-14 exceeds tolvrs= 1.000E-15 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ -2.7100000, 2.7100000, 2.7100000, ] - [ 2.7100000, -2.7100000, 2.7100000, ] - [ 2.7100000, 2.7100000, -2.7100000, ] lattice_lengths: [ 4.69386, 4.69386, 4.69386, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 7.9610044E+01 convergence: {deltae: 1.208E-12, res2: 1.876E-14, residm: 2.299E-14, diffor: null, } etotal : -1.24673772E+02 entropy : 0.00000000E+00 fermie : 3.36808501E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.98366097E-04, -8.87469280E-04, -8.87469280E-04, ] - [ -8.87469280E-04, -4.98366097E-04, -8.87469280E-04, ] - [ -8.87469280E-04, -8.87469280E-04, -4.98366097E-04, ] pressure_GPa: 1.4662E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ 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. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 14.439848 2.183751 2.183751 2.183751 --------------------------------------------------------------------- Total magnetization (spheres) 2.183751 2.183751 2.183751 Total magnetization (exact) 2.298442 2.298442 2.298442 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.579697266768660 Compensation charge over fine fft grid = 8.579636079268484 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.37809 0.24345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00481 -0.00481 0.00000 -0.00481 0.00000 0.00403 0.00403 0.00000 0.00403 0.00000 0.24345 0.06957 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00076 0.00076 0.00000 0.00076 0.00000 -0.00055 -0.00055 0.00000 -0.00055 0.00000 0.00000 0.00000 -1.76696 -0.00413 -0.00413 0.15434 0.00395 0.00395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00413 -1.76696 -0.00413 0.00395 0.15434 0.00395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00413 -0.00413 -1.76696 0.00395 0.00395 0.15434 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.02011 0.60989 -0.00097 0.00020 0.00032 -0.00064 -0.03541 0.00391 0.00034 0.00079 0.00066 -0.00097 0.00004 -0.00000 -0.00005 0.00001 0.00006 0.00034 0.00391 -0.00123 0.00066 0.00020 -0.00000 0.00004 0.00008 0.00001 -0.00001 -0.00185 -0.00013 -0.03578 0.00077 0.00032 -0.00005 0.00008 0.00208 0.00002 -0.00002 0.00091 0.00091 -0.00037 0.00489 -0.00064 0.00001 0.00001 0.00002 0.00006 0.00004 -0.00122 -0.00221 0.00032 0.00134 -0.03541 0.00006 -0.00001 -0.00002 0.00004 0.00206 === IMAGINARY PART: -0.00000 0.16210 0.00003 -0.18057 0.00088 0.00035 0.00352 0.00002 -0.00205 0.00024 -0.16210 0.00000 -0.00075 0.18057 -0.00046 -0.00352 -0.00035 -0.00020 0.00205 -0.00014 -0.00003 0.00075 0.00000 0.06806 0.00326 -0.00012 -0.00022 0.00003 -0.00127 -0.00020 0.18057 -0.18057 -0.06806 0.00000 0.03930 0.00241 -0.00241 0.00538 -0.00000 -0.00311 -0.00088 0.00046 -0.00326 -0.03930 -0.00000 0.00018 0.00001 0.00023 0.00073 -0.00003 -0.00035 0.00352 0.00012 -0.00241 -0.00018 0.00000 0.00006 -0.00001 -0.00003 0.00002 -0.00352 0.00035 0.00022 0.00241 -0.00001 -0.00006 -0.00000 -0.00002 0.00003 -0.00000 -0.00002 0.00020 -0.00003 -0.00538 -0.00023 0.00001 0.00002 -0.00000 0.00006 0.00001 0.00205 -0.00205 0.00127 0.00000 -0.00073 0.00003 -0.00003 -0.00006 0.00000 0.00003 -0.00024 0.00014 0.00020 0.00311 0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 Atom # 1 - L=2 ONLY - Component magn (z) === REAL PART: 0.43792 0.10305 0.02322 0.10305 0.00000 0.00489 0.00066 -0.00155 0.00066 -0.00000 0.10305 0.40975 -0.04381 0.09602 0.00776 0.00091 0.00391 0.00198 0.00034 -0.00099 0.02322 -0.04381 0.60660 -0.04381 -0.00000 0.00074 0.00045 -0.03523 0.00045 -0.00000 0.10305 0.09602 -0.04381 0.40975 -0.00776 0.00091 0.00034 0.00198 0.00391 0.00099 0.00000 0.00776 -0.00000 -0.00776 0.61975 -0.00000 0.00117 -0.00000 -0.00117 -0.03596 0.00489 0.00091 0.00074 0.00091 -0.00000 0.00006 0.00001 -0.00004 0.00001 0.00000 0.00066 0.00391 0.00045 0.00034 0.00117 0.00001 0.00004 -0.00003 -0.00000 -0.00007 -0.00155 0.00198 -0.03523 0.00198 -0.00000 -0.00004 -0.00003 0.00204 -0.00003 -0.00000 0.00066 0.00034 0.00045 0.00391 -0.00117 0.00001 -0.00000 -0.00003 0.00004 0.00007 -0.00000 -0.00099 -0.00000 0.00099 -0.03596 0.00000 -0.00007 -0.00000 0.00007 0.00209 === IMAGINARY PART: -0.00000 0.18057 0.00000 -0.18057 -0.07859 0.00000 0.00241 0.00000 -0.00241 0.00622 -0.18057 -0.00000 -0.00078 0.16210 -0.00042 -0.00205 0.00035 -0.00022 0.00352 -0.00010 -0.00000 0.00078 -0.00000 -0.00078 0.00326 -0.00000 -0.00010 -0.00000 0.00010 -0.00024 0.18057 -0.16210 0.00078 0.00000 -0.00042 0.00205 -0.00352 0.00022 -0.00035 -0.00010 0.07859 0.00042 -0.00326 0.00042 0.00000 -0.00147 -0.00020 0.00018 -0.00020 0.00000 -0.00000 0.00205 0.00000 -0.00205 0.00147 -0.00000 0.00003 -0.00000 -0.00003 -0.00007 -0.00241 -0.00035 0.00010 0.00352 0.00020 -0.00003 0.00000 -0.00001 0.00006 -0.00002 -0.00000 0.00022 0.00000 -0.00022 -0.00018 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00241 -0.00352 -0.00010 0.00035 0.00020 0.00003 -0.00006 0.00001 -0.00000 -0.00002 -0.00622 0.00010 0.00024 0.00010 -0.00000 0.00007 0.00002 -0.00001 0.00002 0.00000 ---------- DFT+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 => On atom 1, for lpawu, local Mag. x is 0.21880050E+01 local Mag. y is 0.21880050E+01 local Mag. z is 0.21880050E+01 norm of Mag. is 0.37897358E+01 (along mag axis) occ. for majority spin is = 4.71572 (along mag axis) occ. for minority spin is = 0.92598 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.80771, -0.00000) ( -0.02991, -0.05244) ( -0.01022, -0.00000) ( -0.02991, 0.05244) ( 0.00000, -0.01453) ( ( -0.02991, 0.05244) ( 0.79569, -0.00000) ( -0.00913, -0.01810) ( -0.03286, -0.06075) ( -0.01433, -0.01046) ( ( -0.01022, 0.00000) ( -0.00913, 0.01810) ( 0.75494, -0.00000) ( -0.00913, -0.01810) ( 0.00000, -0.00137) ( ( -0.02991, -0.05244) ( -0.03286, 0.06075) ( -0.00913, 0.01810) ( 0.79569, 0.00000) ( 0.01433, -0.01046) ( ( 0.00000, 0.01453) ( -0.01433, 0.01046) ( 0.00000, 0.00137) ( 0.01433, 0.01046) ( 0.76083, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.42949, 0.00000) ( -0.11907, -0.20829) ( -0.03055, -0.00000) ( -0.11907, 0.20829) ( -0.00000, 0.05559) ( ( -0.11907, 0.20829) ( 0.44151, 0.00000) ( 0.02952, -0.01745) ( -0.11612, -0.19997) ( -0.02098, -0.01006) ( ( -0.03055, 0.00000) ( 0.02952, 0.01745) ( 0.21011, 0.00000) ( 0.02952, -0.01745) ( -0.00000, -0.00431) ( ( -0.11907, -0.20829) ( -0.11612, 0.19997) ( 0.02952, 0.01745) ( 0.44151, -0.00000) ( 0.02098, -0.01006) ( ( -0.00000, -0.05559) ( -0.02098, 0.01006) ( -0.00000, 0.00431) ( 0.02098, 0.01006) ( 0.20422, -0.00000) ( Occupation matrix for component up-dwn ( 0.17709, -0.17709) ( 0.11419, 0.03630) ( 0.01253, -0.01253) ( -0.03630, -0.11419) ( -0.01469, -0.01469) ( ( -0.02503, -0.11956) ( 0.18911, -0.17709) ( -0.00542, 0.02358) ( 0.12251, 0.03334) ( 0.00862, -0.00087) ( ( 0.01255, -0.01255) ( -0.00475, -0.03714) ( 0.27683, -0.27683) ( 0.03714, 0.00475) ( 0.00402, 0.00402) ( ( 0.11956, 0.02503) ( -0.03334, -0.12251) ( -0.02358, 0.00542) ( 0.17709, -0.18911) ( -0.00087, 0.00862) ( ( -0.01545, -0.01545) ( 0.00899, -0.03593) ( 0.00108, 0.00108) ( -0.03593, 0.00899) ( 0.27388, -0.27388) ( Occupation matrix for component dwn-up ( 0.17709, 0.17709) ( -0.02503, 0.11956) ( 0.01255, 0.01255) ( 0.11956, -0.02503) ( -0.01545, 0.01545) ( ( 0.11419, -0.03630) ( 0.18911, 0.17709) ( -0.00475, 0.03714) ( -0.03334, 0.12251) ( 0.00899, 0.03593) ( ( 0.01253, 0.01253) ( -0.00542, -0.02358) ( 0.27683, 0.27683) ( -0.02358, -0.00542) ( 0.00108, -0.00108) ( ( -0.03630, 0.11419) ( 0.12251, -0.03334) ( 0.03714, -0.00475) ( 0.17709, 0.18911) ( -0.03593, -0.00899) ( ( -0.01469, 0.01469) ( 0.00862, 0.00087) ( 0.00402, -0.00402) ( -0.00087, -0.00862) ( 0.27388, 0.27388) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.79880, 0.00000) ( -0.02878, -0.02878) ( 0.00000, -0.00626) ( 0.00933, -0.00933) ( -0.02344, 0.00000) ( ( -0.02878, 0.02878) ( 0.85644, 0.00000) ( 0.00634, 0.00634) ( 0.00000, 0.03286) ( 0.05357, -0.05357) ( ( 0.00000, 0.00626) ( 0.00634, -0.00634) ( 0.75494, -0.00000) ( 0.01926, 0.01926) ( -0.00000, -0.00820) ( ( 0.00933, 0.00933) ( 0.00000, -0.03286) ( 0.01926, -0.01926) ( 0.73493, 0.00000) ( -0.01320, -0.01320) ( ( -0.02344, -0.00000) ( 0.05357, 0.05357) ( -0.00000, 0.00820) ( -0.01320, 0.01320) ( 0.76973, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.26127, -0.00000) ( -0.14816, -0.14816) ( 0.00000, -0.01856) ( 0.03915, -0.03915) ( -0.11264, -0.00000) ( ( -0.14816, 0.14816) ( 0.64148, -0.00000) ( 0.03321, 0.03321) ( 0.00000, 0.11612) ( 0.17920, -0.17920) ( ( 0.00000, 0.01856) ( 0.03321, -0.03321) ( 0.21011, 0.00000) ( -0.00853, -0.00853) ( -0.00000, -0.02465) ( ( 0.03915, 0.03915) ( -0.00000, -0.11612) ( -0.00853, 0.00853) ( 0.24154, -0.00000) ( -0.05007, -0.05007) ( ( -0.11264, 0.00000) ( 0.17920, 0.17920) ( -0.00000, 0.02465) ( -0.05007, 0.05007) ( 0.37244, -0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( 0.22510, -0.22510) ( 0.07827, 0.00000) ( 0.00963, 0.00963) ( 0.00000, 0.02731) ( 0.06347, -0.06347) ( ( 0.00000, -0.11094) ( 0.10517, -0.10517) ( -0.03335, 0.00000) ( -0.03857, -0.03857) ( 0.00000, 0.12818) ( ( -0.00603, -0.00603) ( 0.00000, 0.00671) ( 0.27683, -0.27683) ( -0.05253, 0.00000) ( 0.01172, 0.01172) ( ( -0.02416, 0.00000) ( 0.05059, 0.05059) ( 0.00000, -0.00766) ( 0.26102, -0.26102) ( 0.02590, -0.00000) ( ( 0.03333, -0.03333) ( -0.15012, 0.00000) ( -0.00810, -0.00810) ( 0.00000, -0.04528) ( 0.22587, -0.22587) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( 0.22510, 0.22510) ( 0.00000, 0.11094) ( -0.00603, 0.00603) ( -0.02416, 0.00000) ( 0.03333, 0.03333) ( ( 0.07827, 0.00000) ( 0.10517, 0.10517) ( 0.00000, -0.00671) ( 0.05059, -0.05059) ( -0.15012, 0.00000) ( ( 0.00963, -0.00963) ( -0.03335, 0.00000) ( 0.27683, 0.27683) ( 0.00000, 0.00766) ( -0.00810, 0.00810) ( ( -0.00000, -0.02731) ( -0.03857, 0.03857) ( -0.05253, 0.00000) ( 0.26102, 0.26102) ( -0.00000, 0.04528) ( ( 0.06347, 0.06347) ( 0.00000, -0.12818) ( 0.01172, -0.01172) ( 0.02590, 0.00000) ( 0.22587, 0.22587) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.705, -0.000) ( -0.052, -0.052) ( 0.000, 0.020) ( 0.015, -0.015) ( -0.268, 0.268) ( -0.110, -0.000) ( 0.051, 0.051) ( -0.000, 0.019) ( 0.023, -0.023) ( -0.046, -0.000) ( ( -0.052, 0.052) ( 0.631, 0.000) ( -0.089, -0.089) ( -0.000, -0.094) ( 0.000, 0.098) ( -0.041, 0.041) ( -0.310, -0.000) ( 0.147, 0.147) ( -0.000, -0.070) ( -0.047, 0.047) ( ( -0.000, -0.020) ( -0.089, 0.089) ( 0.498, -0.000) ( -0.126, -0.126) ( 0.034, 0.034) ( -0.000, -0.095) ( -0.162, 0.162) ( -0.262, -0.000) ( 0.149, 0.149) ( -0.000, 0.040) ( ( 0.015, 0.015) ( -0.000, 0.094) ( -0.126, 0.126) ( 0.424, 0.000) ( -0.090, -0.000) ( 0.147, 0.147) ( -0.000, -0.043) ( -0.101, 0.101) ( -0.129, 0.000) ( 0.208, 0.208) ( ( -0.268, -0.268) ( 0.000, -0.098) ( 0.034, -0.034) ( -0.090, -0.000) ( 0.261, -0.000) ( -0.032, -0.032) ( 0.000, 0.056) ( 0.020, -0.020) ( -0.072, -0.000) ( 0.033, 0.033) ( ( -0.110, -0.000) ( -0.041, -0.041) ( -0.000, 0.095) ( 0.147, -0.147) ( -0.032, 0.032) ( 0.736, -0.000) ( 0.078, 0.078) ( 0.000, 0.067) ( 0.129, -0.129) ( -0.145, 0.000) ( ( 0.051, -0.051) ( -0.310, -0.000) ( -0.162, -0.162) ( -0.000, 0.043) ( 0.000, -0.056) ( 0.078, -0.078) ( 0.436, 0.000) ( 0.150, 0.150) ( -0.000, 0.052) ( 0.028, -0.028) ( ( -0.000, -0.019) ( 0.147, -0.147) ( -0.262, -0.000) ( -0.101, -0.101) ( 0.020, 0.020) ( -0.000, -0.067) ( 0.150, -0.150) ( 0.498, -0.000) ( 0.151, 0.151) ( -0.000, 0.022) ( ( 0.023, 0.023) ( -0.000, 0.070) ( 0.149, -0.149) ( -0.129, -0.000) ( -0.072, 0.000) ( 0.129, 0.129) ( -0.000, -0.052) ( 0.151, -0.151) ( 0.683, -0.000) ( 0.089, 0.089) ( ( -0.046, 0.000) ( -0.047, -0.047) ( 0.000, -0.040) ( 0.208, -0.208) ( 0.033, -0.033) ( -0.145, -0.000) ( 0.028, 0.028) ( -0.000, -0.022) ( 0.089, -0.089) ( 0.770, 0.000) ( ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.007E-16; max= 22.991E-15 0.0000 0.0000 0.0000 1 2.29912E-14 kpt; spin; max resid(k); each band: 6.99E-17 6.16E-17 3.93E-17 3.93E-17 3.99E-17 3.99E-17 5.25E-20 4.86E-20 1.98E-18 1.59E-18 2.06E-17 6.21E-16 7.47E-15 3.12E-15 1.07E-14 4.92E-16 2.30E-14 1.20E-15 4.53E-16 6.39E-16 1.70E-19 3.22E-19 2.98E-19 2.18E-19 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.6700E-30; max dE/dt= 2.8925E-30; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 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 prteigrs : about to open file t89o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.33681 Average Vxc (hartree)= -0.46086 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.85265 -2.85264 -1.63614 -1.63614 -1.58278 -1.58278 -1.57236 -1.57236 0.01874 0.01876 0.12762 0.16134 0.16165 0.18728 0.18894 0.28393 0.42037 0.42423 0.49875 0.50096 1.20796 1.20796 1.20796 1.20796 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 2.5455E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.4928E+00 at reduced coord. 0.0000 0.0000 0.9583 ) Minimum= 3.0631E-02 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 3.0631E-02 at reduced coord. 0.5000 0.7500 0.2500 Integrated= 1.6000E+01 x component of magnetization [el/Bohr^3] ) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.3964E-04 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= 3.3964E-04 at reduced coord. 0.5000 0.2500 0.7500 Integrated= 2.2984E+00 y component of magnetization [el/Bohr^3] ) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.3964E-04 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 3.3964E-04 at reduced coord. 0.2500 0.5000 0.7500 Integrated= 2.2984E+00 z component of magnetization [el/Bohr^3] ) Maximum= 3.7706E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.6383E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.3964E-04 at reduced coord. 0.7500 0.2500 0.5000 )Next minimum= 3.3964E-04 at reduced coord. 0.2500 0.7500 0.5000 Integrated= 2.2984E+00 Magnetization (absolute value) [el/Bohr^3] ) Maximum= 6.5309E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 6.3018E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 5.9685E-04 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 5.9685E-04 at reduced coord. 0.5000 0.7500 0.2500 Integrated= 3.9820E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 5.2301E-01 at reduced coord. 0.6250 0.6250 0.6250 )Next maximum= 5.2301E-01 at reduced coord. 0.3750 0.3750 0.3750 ) Minimum= 1.9485E-02 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= 1.9485E-02 at reduced coord. 0.2500 0.7500 0.5000 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 1.18494599905280E+01 hartree : 2.42096279231650E+01 xc : -3.40629608460639E+00 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 local_psp : -6.64054937904136E+01 spherical_terms : -1.12224844830404E+01 internal : -1.24673771915066E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy : -1.24673771915066E+02 total_energy_eV : -3.39254586485496E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 3, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.41395761604840E+01 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 xc_dc : -2.31788980856617E+01 spherical_terms : -7.65671219750891E+00 internal : -1.24673771914354E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy_dc : -1.24673771914354E+02 total_energy_dc_eV : -3.39254586483556E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.98366097E-04 sigma(3 2)= -8.87469280E-04 sigma(2 2)= -4.98366097E-04 sigma(3 1)= -8.87469280E-04 sigma(3 3)= -4.98366097E-04 sigma(2 1)= -8.87469280E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.4662E+01 GPa] - sigma(1 1)= -1.46624343E+01 sigma(3 2)= -2.61102433E+01 - sigma(2 2)= -1.46624343E+01 sigma(3 1)= -2.61102433E+01 - sigma(3 3)= -1.46624343E+01 sigma(2 1)= -2.61102433E+01 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, } cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11531574 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80687083 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1332 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000 ****************************************** DFT+U Method used: FLL Magnetic DC : option_interaction = 3 ****************************************** ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 17, nstep: 33, nline: 12, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-15, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -122.61759867310 -1.226E+02 1.732E+01 4.747E+00 ETOT 2 -124.59529725145 -1.978E+00 2.655E-03 1.385E+01 ETOT 3 -124.60141722362 -6.120E-03 8.646E-06 1.300E+01 ETOT 4 -124.66504020303 -6.362E-02 3.583E-03 4.517E+00 ETOT 5 -124.68445465046 -1.941E-02 5.417E-03 2.022E-01 ETOT 6 -124.68599266069 -1.538E-03 9.823E-04 1.507E-02 ETOT 7 -124.68635668560 -3.640E-04 1.002E-04 1.133E-02 ETOT 8 -124.68686976739 -5.131E-04 7.506E-04 1.936E-03 ETOT 9 -124.68699439297 -1.246E-04 4.340E-05 1.322E-03 ETOT 10 -124.68711115421 -1.168E-04 3.000E-04 2.470E-04 ETOT 11 -124.68713637176 -2.522E-05 6.132E-05 1.218E-04 ETOT 12 -124.68714956941 -1.320E-05 4.754E-05 4.263E-05 ETOT 13 -124.68715624292 -6.674E-06 6.673E-06 2.428E-05 ETOT 14 -124.68715885696 -2.614E-06 1.589E-05 4.419E-06 ETOT 15 -124.68715949654 -6.396E-07 3.552E-07 1.196E-06 ETOT 16 -124.68715956654 -6.999E-08 2.832E-08 7.303E-07 ETOT 17 -124.68715964839 -8.186E-08 2.534E-07 1.978E-07 ETOT 18 -124.68715965567 -7.274E-09 6.447E-09 1.240E-07 ETOT 19 -124.68715966776 -1.209E-08 8.277E-08 2.151E-08 ETOT 20 -124.68715966856 -8.018E-10 1.851E-09 6.144E-09 ETOT 21 -124.68715966849 7.060E-11 3.214E-10 1.721E-09 ETOT 22 -124.68715966861 -1.182E-10 1.390E-09 7.621E-10 ETOT 23 -124.68715966916 -5.521E-10 2.684E-10 5.802E-10 ETOT 24 -124.68715966914 1.769E-11 1.777E-09 3.746E-10 ETOT 25 -124.68715966873 4.104E-10 1.707E-10 1.189E-10 ETOT 26 -124.68715966854 1.953E-10 6.306E-10 7.065E-11 ETOT 27 -124.68715966862 -8.198E-11 1.450E-10 3.319E-11 ETOT 28 -124.68715966860 2.268E-11 6.442E-10 6.059E-12 ETOT 29 -124.68715966857 2.170E-11 1.464E-10 1.990E-12 ETOT 30 -124.68715966853 4.172E-11 6.448E-10 1.114E-12 ETOT 31 -124.68715966851 2.341E-11 1.450E-10 7.326E-13 ETOT 32 -124.68715966851 -1.421E-14 6.458E-10 5.636E-13 ETOT 33 -124.68715966851 -2.132E-13 1.413E-10 1.535E-13 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.36826149E-04 sigma(3 2)= -9.21909250E-04 sigma(2 2)= -6.36826149E-04 sigma(3 1)= -9.21909250E-04 sigma(3 3)= -6.36826149E-04 sigma(2 1)= -9.21909250E-04 scprqt: WARNING - nstep= 33 was not enough SCF cycles to converge; density residual= 1.535E-13 exceeds tolvrs= 1.000E-15 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ -2.7100000, 2.7100000, 2.7100000, ] - [ 2.7100000, -2.7100000, 2.7100000, ] - [ 2.7100000, 2.7100000, -2.7100000, ] lattice_lengths: [ 4.69386, 4.69386, 4.69386, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 7.9610044E+01 convergence: {deltae: -2.132E-13, res2: 1.535E-13, residm: 1.413E-10, diffor: null, } etotal : -1.24687160E+02 entropy : 0.00000000E+00 fermie : 3.25581692E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.36826149E-04, -9.21909250E-04, -9.21909250E-04, ] - [ -9.21909250E-04, -6.36826149E-04, -9.21909250E-04, ] - [ -9.21909250E-04, -9.21909250E-04, -6.36826149E-04, ] pressure_GPa: 1.8736E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ 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. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 14.433996 2.199721 2.199721 2.199721 --------------------------------------------------------------------- Total magnetization (spheres) 2.199721 2.199721 2.199721 Total magnetization (exact) 2.300948 2.300948 2.300948 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.594242526142342 Compensation charge over fine fft grid = 8.594181317337064 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.40794 0.24767 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00557 -0.00557 0.00000 -0.00557 0.00000 0.00462 0.00462 0.00000 0.00462 0.00000 0.24767 0.06898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 0.00086 0.00000 0.00086 0.00000 -0.00063 -0.00063 0.00000 -0.00063 0.00000 0.00000 0.00000 -1.79391 -0.00479 -0.00479 0.17285 0.00443 0.00443 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00479 -1.79391 -0.00479 0.00443 0.17285 0.00443 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00479 -0.00479 -1.79391 0.00443 0.00443 0.17285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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1.82E-01, min. value= -1.82E-01 "PAW+U" part of augmentation waves occupancies Rhoij: Atom # 1 - L=2 ONLY - Component dens (n) === REAL PART: 1.42508 -0.17586 -0.04708 -0.17586 0.00000 0.00992 -0.00681 0.00214 -0.00681 -0.00000 -0.17586 1.42508 0.02354 -0.17586 -0.04077 -0.00681 0.00992 -0.00107 -0.00681 0.00185 -0.04708 0.02354 1.06427 0.02354 0.00000 -0.00088 0.00044 -0.07595 0.00044 0.00000 -0.17586 -0.17586 0.02354 1.42508 0.04077 -0.00681 -0.00681 -0.00107 0.00992 -0.00185 0.00000 -0.04077 0.00000 0.04077 1.06427 0.00000 -0.00076 0.00000 0.00076 -0.07595 0.00992 -0.00681 -0.00088 -0.00681 0.00000 0.00045 -0.00019 0.00001 -0.00019 0.00000 -0.00681 0.00992 0.00044 -0.00681 -0.00076 -0.00019 0.00045 -0.00001 -0.00019 0.00001 0.00214 -0.00107 -0.07595 -0.00107 0.00000 0.00001 -0.00001 0.00543 -0.00001 0.00000 -0.00681 -0.00681 0.00044 0.00992 0.00076 -0.00019 -0.00019 -0.00001 0.00045 -0.00001 -0.00000 0.00185 0.00000 -0.00185 -0.07595 0.00000 0.00001 0.00000 -0.00001 0.00543 === 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0.00733 0.00025 -0.00610 -0.00050 -0.00000 0.00024 -0.00002 -0.00020 0.00001 -0.00733 0.00006 0.00056 0.00610 0.00004 -0.00024 0.00000 -0.00001 0.00020 0.00001 0.00033 -0.00028 -0.00015 -0.00499 -0.00027 0.00002 0.00001 0.00000 0.00004 0.00001 0.00578 -0.00578 0.00021 0.00000 -0.00012 0.00020 -0.00020 -0.00004 0.00000 0.00002 0.00051 -0.00054 0.00009 0.00288 0.00015 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 Atom # 1 - L=2 ONLY - Component magn (z) === REAL PART: 0.43161 0.10379 0.03141 0.10379 0.00000 -0.00748 0.00327 -0.00126 0.00327 -0.00000 0.10379 0.40079 -0.03825 0.09968 0.00695 0.00327 -0.00871 0.00156 0.00282 -0.00003 0.03141 -0.03825 0.60032 -0.03825 0.00000 0.00150 -0.00039 -0.04323 -0.00039 0.00000 0.10379 0.09968 -0.03825 0.40079 -0.00695 0.00327 0.00282 0.00156 -0.00871 0.00003 0.00000 0.00695 0.00000 -0.00695 0.61402 -0.00000 0.00125 -0.00000 -0.00125 -0.04387 -0.00748 0.00327 0.00150 0.00327 -0.00000 -0.00019 0.00014 -0.00008 0.00014 0.00000 0.00327 -0.00871 -0.00039 0.00282 0.00125 0.00014 -0.00024 0.00001 0.00012 -0.00006 -0.00126 0.00156 -0.04323 0.00156 -0.00000 -0.00008 0.00001 0.00311 0.00001 -0.00000 0.00327 0.00282 -0.00039 -0.00871 -0.00125 0.00014 0.00012 0.00001 -0.00024 0.00006 -0.00000 -0.00003 0.00000 0.00003 -0.04387 0.00000 -0.00006 -0.00000 0.00006 0.00313 === IMAGINARY PART: -0.00000 0.18238 0.00000 -0.18238 -0.07139 0.00000 0.00610 0.00000 -0.00610 0.00576 -0.18238 -0.00000 0.00064 0.16418 0.00602 -0.00578 0.00006 0.00060 0.00733 -0.00003 -0.00000 -0.00064 0.00000 0.00064 0.00404 -0.00000 -0.00031 0.00000 0.00031 -0.00036 0.18238 -0.16418 -0.00064 0.00000 0.00602 0.00578 -0.00733 -0.00060 -0.00006 -0.00003 0.07139 -0.00602 -0.00404 -0.00602 0.00000 -0.00025 -0.00046 0.00000 -0.00046 -0.00000 -0.00000 0.00578 0.00000 -0.00578 0.00025 0.00000 0.00020 -0.00000 -0.00020 -0.00005 -0.00610 -0.00006 0.00031 0.00733 0.00046 -0.00020 -0.00000 0.00000 0.00024 -0.00002 -0.00000 -0.00060 -0.00000 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00610 -0.00733 -0.00031 0.00006 0.00046 0.00020 -0.00024 -0.00000 0.00000 -0.00002 -0.00576 0.00003 0.00036 0.00003 0.00000 0.00005 0.00002 -0.00001 0.00002 -0.00000 ---------- DFT+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 => On atom 1, for lpawu, local Mag. x is 0.21823783E+01 local Mag. y is 0.21823783E+01 local Mag. z is 0.21823783E+01 norm of Mag. is 0.37799900E+01 (along mag axis) occ. for majority spin is = 4.70432 (along mag axis) occ. for minority spin is = 0.92433 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.80603, -0.00000) ( -0.03050, -0.05249) ( -0.00701, 0.00000) ( -0.03050, 0.05249) ( 0.00000, -0.01117) ( ( -0.03050, 0.05249) ( 0.79292, -0.00000) ( -0.00645, -0.01763) ( -0.03218, -0.06071) ( -0.01498, -0.00772) ( ( -0.00701, -0.00000) ( -0.00645, 0.01763) ( 0.75376, 0.00000) ( -0.00645, -0.01763) ( 0.00000, -0.00055) ( ( -0.03050, -0.05249) ( -0.03218, 0.06071) ( -0.00645, 0.01763) ( 0.79292, 0.00000) ( 0.01498, -0.00772) ( ( 0.00000, 0.01117) ( -0.01498, 0.00772) ( 0.00000, 0.00055) ( 0.01498, 0.00772) ( 0.75987, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.42770, -0.00000) ( -0.11924, -0.20830) ( -0.03418, -0.00000) ( -0.11924, 0.20830) ( 0.00000, 0.05229) ( ( -0.11924, 0.20830) ( 0.44082, 0.00000) ( 0.02704, -0.01797) ( -0.11755, -0.20008) ( -0.02069, -0.01284) ( ( -0.03418, 0.00000) ( 0.02704, 0.01797) ( 0.20995, -0.00000) ( 0.02704, -0.01797) ( -0.00000, -0.00415) ( ( -0.11924, -0.20830) ( -0.11755, 0.20008) ( 0.02704, 0.01797) ( 0.44082, -0.00000) ( 0.02069, -0.01284) ( ( 0.00000, -0.05229) ( -0.02069, 0.01284) ( -0.00000, 0.00415) ( 0.02069, 0.01284) ( 0.20384, 0.00000) ( Occupation matrix for component up-dwn ( 0.17605, -0.17605) ( 0.11406, 0.03522) ( 0.01298, -0.01298) ( -0.03522, -0.11406) ( -0.01450, -0.01450) ( ( -0.02532, -0.12059) ( 0.18916, -0.17605) ( -0.00449, 0.02158) ( 0.12228, 0.03353) ( 0.01063, -0.00007) ( ( 0.00872, -0.00872) ( -0.00909, -0.03337) ( 0.27649, -0.27649) ( 0.03337, 0.00909) ( 0.00445, 0.00445) ( ( 0.12059, 0.02532) ( -0.03353, -0.12228) ( -0.02158, 0.00449) ( 0.17605, -0.18916) ( -0.00007, 0.01063) ( ( -0.01165, -0.01165) ( 0.01290, -0.03179) ( 0.00085, 0.00085) ( -0.03179, 0.01290) ( 0.27343, -0.27343) ( Occupation matrix for component dwn-up ( 0.17605, 0.17605) ( -0.02532, 0.12059) ( 0.00872, 0.00872) ( 0.12059, -0.02532) ( -0.01165, 0.01165) ( ( 0.11406, -0.03522) ( 0.18916, 0.17605) ( -0.00909, 0.03337) ( -0.03353, 0.12228) ( 0.01290, 0.03179) ( ( 0.01298, 0.01298) ( -0.00449, -0.02158) ( 0.27649, 0.27649) ( -0.02158, -0.00449) ( 0.00085, -0.00085) ( ( -0.03522, 0.11406) ( 0.12228, -0.03353) ( 0.03337, -0.00909) ( 0.17605, 0.18916) ( -0.03179, -0.01290) ( ( -0.01450, 0.01450) ( 0.01063, 0.00007) ( 0.00445, -0.00445) ( -0.00007, -0.01063) ( 0.27343, 0.27343) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.79412, 0.00000) ( -0.03014, -0.03014) ( 0.00000, -0.00456) ( 0.00737, -0.00737) ( -0.02308, 0.00000) ( ( -0.03014, 0.03014) ( 0.85363, 0.00000) ( 0.00791, 0.00791) ( 0.00000, 0.03218) ( 0.05284, -0.05284) ( ( 0.00000, 0.00456) ( 0.00791, -0.00791) ( 0.75376, 0.00000) ( 0.01703, 0.01703) ( 0.00000, -0.00535) ( ( 0.00737, 0.00737) ( 0.00000, -0.03218) ( 0.01703, -0.01703) ( 0.73221, 0.00000) ( -0.01463, -0.01463) ( ( -0.02308, -0.00000) ( 0.05284, 0.05284) ( 0.00000, 0.00535) ( -0.01463, 0.01463) ( 0.77178, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.26349, 0.00000) ( -0.14700, -0.14700) ( -0.00000, -0.02123) ( 0.04060, -0.04060) ( -0.11193, 0.00000) ( ( -0.14700, 0.14700) ( 0.64090, -0.00000) ( 0.03183, 0.03183) ( 0.00000, 0.11755) ( 0.18053, -0.18053) ( ( -0.00000, 0.02123) ( 0.03183, -0.03183) ( 0.20995, -0.00000) ( -0.00641, -0.00641) ( -0.00000, -0.02711) ( ( 0.04060, 0.04060) ( 0.00000, -0.11755) ( -0.00641, 0.00641) ( 0.24073, -0.00000) ( -0.04846, -0.04846) ( ( -0.11193, -0.00000) ( 0.18053, 0.18053) ( -0.00000, 0.02711) ( -0.04846, 0.04846) ( 0.36806, 0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( 0.22617, -0.22617) ( 0.08226, 0.00000) ( 0.00978, 0.00978) ( 0.00000, 0.02232) ( 0.06176, -0.06176) ( ( 0.00000, -0.10995) ( 0.10470, -0.10470) ( -0.03052, 0.00000) ( -0.03781, -0.03781) ( 0.00000, 0.13122) ( ( -0.00302, -0.00302) ( 0.00000, 0.01286) ( 0.27649, -0.27649) ( -0.04720, 0.00000) ( 0.00931, 0.00931) ( ( -0.02525, 0.00000) ( 0.05093, 0.05093) ( 0.00000, -0.00635) ( 0.26051, -0.26051) ( 0.02538, 0.00000) ( ( 0.03562, -0.03562) ( -0.14585, 0.00000) ( -0.00858, -0.00858) ( 0.00000, -0.04812) ( 0.22332, -0.22332) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( 0.22617, 0.22617) ( 0.00000, 0.10995) ( -0.00302, 0.00302) ( -0.02525, 0.00000) ( 0.03562, 0.03562) ( ( 0.08226, 0.00000) ( 0.10470, 0.10470) ( 0.00000, -0.01286) ( 0.05093, -0.05093) ( -0.14585, 0.00000) ( ( 0.00978, -0.00978) ( -0.03052, 0.00000) ( 0.27649, 0.27649) ( 0.00000, 0.00635) ( -0.00858, 0.00858) ( ( 0.00000, -0.02232) ( -0.03781, 0.03781) ( -0.04720, 0.00000) ( 0.26051, 0.26051) ( 0.00000, 0.04812) ( ( 0.06176, 0.06176) ( 0.00000, -0.13122) ( 0.00931, -0.00931) ( 0.02538, 0.00000) ( 0.22332, 0.22332) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.698, -0.000) ( -0.054, -0.054) ( 0.000, 0.026) ( 0.016, -0.016) ( -0.268, 0.268) ( -0.111, -0.000) ( 0.051, 0.051) ( -0.000, 0.019) ( 0.026, -0.026) ( -0.045, 0.000) ( ( -0.054, 0.054) ( 0.626, 0.000) ( -0.087, -0.087) ( -0.000, -0.097) ( -0.000, 0.099) ( -0.041, 0.041) ( -0.309, -0.000) ( 0.147, 0.147) ( -0.000, -0.072) ( -0.046, 0.046) ( ( -0.000, -0.026) ( -0.087, 0.087) ( 0.492, -0.000) ( -0.124, -0.124) ( 0.033, 0.033) ( 0.000, -0.098) ( -0.161, 0.161) ( -0.261, -0.000) ( 0.151, 0.151) ( 0.000, 0.041) ( ( 0.016, 0.016) ( -0.000, 0.097) ( -0.124, 0.124) ( 0.421, -0.000) ( -0.089, -0.000) ( 0.147, 0.147) ( -0.000, -0.044) ( -0.101, 0.101) ( -0.130, -0.000) ( 0.206, 0.206) ( ( -0.268, -0.268) ( -0.000, -0.099) ( 0.033, -0.033) ( -0.089, 0.000) ( 0.263, 0.000) ( -0.030, -0.030) ( -0.000, 0.053) ( 0.023, -0.023) ( -0.073, 0.000) ( 0.036, 0.036) ( ( -0.111, -0.000) ( -0.041, -0.041) ( -0.000, 0.098) ( 0.147, -0.147) ( -0.030, 0.030) ( 0.737, -0.000) ( 0.076, 0.076) ( 0.000, 0.062) ( 0.128, -0.128) ( -0.141, 0.000) ( ( 0.051, -0.051) ( -0.309, -0.000) ( -0.161, -0.161) ( -0.000, 0.044) ( -0.000, -0.053) ( 0.076, -0.076) ( 0.438, 0.000) ( 0.152, 0.152) ( -0.000, 0.050) ( 0.027, -0.027) ( ( -0.000, -0.019) ( 0.147, -0.147) ( -0.261, -0.000) ( -0.101, -0.101) ( 0.023, 0.023) ( 0.000, -0.062) ( 0.152, -0.152) ( 0.502, -0.000) ( 0.149, 0.149) ( 0.000, 0.026) ( ( 0.026, 0.026) ( -0.000, 0.072) ( 0.151, -0.151) ( -0.130, 0.000) ( -0.073, 0.000) ( 0.128, 0.128) ( -0.000, -0.050) ( 0.149, -0.149) ( 0.680, 0.000) ( 0.087, 0.087) ( ( -0.045, 0.000) ( -0.046, -0.046) ( -0.000, -0.041) ( 0.206, -0.206) ( 0.036, -0.036) ( -0.141, -0.000) ( 0.027, 0.027) ( 0.000, -0.026) ( 0.087, -0.087) ( 0.772, 0.000) ( ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 59.725E-13; max= 14.134E-11 0.0000 0.0000 0.0000 1 1.41339E-10 kpt; spin; max resid(k); each band: 1.57E-16 9.80E-17 1.01E-17 1.37E-17 1.98E-16 2.56E-17 3.13E-17 1.93E-16 3.24E-16 7.01E-16 2.20E-14 1.92E-13 3.68E-14 1.43E-13 4.99E-13 1.48E-16 2.20E-13 8.52E-13 2.11E-14 1.08E-14 2.60E-16 9.95E-17 2.57E-16 1.41E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 7.8945E-30; max dE/dt= 1.3674E-29; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 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 prteigrs : about to open file t89o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.32558 Average Vxc (hartree)= -0.45837 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.91793 -2.76114 -1.68133 -1.67718 -1.63496 -1.51771 -1.50957 -1.48466 0.00206 0.03844 0.12988 0.17707 0.17797 0.18804 0.19109 0.28447 0.42502 0.44340 0.52499 0.52705 1.20139 1.20139 1.20863 1.21187 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 2.5491E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.4963E+00 at reduced coord. 0.0000 0.0000 0.9583 ) Minimum= 3.0820E-02 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= 3.0820E-02 at reduced coord. 0.7500 0.2500 0.5000 Integrated= 1.6000E+01 x component of magnetization [el/Bohr^3] ) Maximum= 3.8879E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.7501E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= -2.9703E-04 at reduced coord. 0.7500 0.2500 0.5000 )Next minimum= -2.9703E-04 at reduced coord. 0.2500 0.5000 0.7500 Integrated= 2.3009E+00 y component of magnetization [el/Bohr^3] ) Maximum= 3.8879E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.7501E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= -2.9703E-04 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= -2.9703E-04 at reduced coord. 0.7500 0.2500 0.5000 Integrated= 2.3009E+00 z component of magnetization [el/Bohr^3] ) Maximum= 3.8879E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.7501E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= -2.9703E-04 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= -2.9703E-04 at reduced coord. 0.2500 0.5000 0.7500 Integrated= 2.3009E+00 Magnetization (absolute value) [el/Bohr^3] ) Maximum= 6.7340E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 6.4954E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.8305E-05 at reduced coord. 0.7083 0.5417 0.2500 )Next minimum= 3.8305E-05 at reduced coord. 0.7500 0.4583 0.2917 Integrated= 3.9867E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 5.5030E-01 at reduced coord. 0.6250 0.6250 0.6250 )Next maximum= 5.5030E-01 at reduced coord. 0.3750 0.3750 0.3750 ) Minimum= 1.2172E-03 at reduced coord. 0.7083 0.5417 0.2500 )Next minimum= 1.2172E-03 at reduced coord. 0.7500 0.4583 0.2917 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 1.18061003826947E+01 hartree : 2.42520312012268E+01 xc : -3.42988201120267E+00 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 local_psp : -6.64659287884786E+01 spherical_terms : -1.11508949231991E+01 internal : -1.24687159609658E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy : -1.24687159609658E+02 total_energy_eV : -3.39291016255149E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 4, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.39954530966044E+01 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 xc_dc : -2.32148135039650E+01 spherical_terms : -7.77830759724047E+00 internal : -1.24687159668509E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy_dc : -1.24687159668509E+02 total_energy_dc_eV : -3.39291016415291E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.36826149E-04 sigma(3 2)= -9.21909250E-04 sigma(2 2)= -6.36826149E-04 sigma(3 1)= -9.21909250E-04 sigma(3 3)= -6.36826149E-04 sigma(2 1)= -9.21909250E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.8736E+01 GPa] - sigma(1 1)= -1.87360690E+01 sigma(3 2)= -2.71235020E+01 - sigma(2 2)= -1.87360690E+01 sigma(3 1)= -2.71235020E+01 - sigma(3 3)= -1.87360690E+01 sigma(2 1)= -2.71235020E+01 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, } cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/alps_gnu_9.3_openmpi/trunk__gonze_bob_13.2/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Fe.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11531574 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80687083 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1332 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000 ****************************************** DFT+U Method used: FLL Magnetic DC : option_interaction = 3 ****************************************** ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 17, nstep: 34, nline: 12, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-15, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -122.61759867310 -1.226E+02 1.732E+01 4.747E+00 ETOT 2 -124.59528716579 -1.978E+00 2.654E-03 1.385E+01 ETOT 3 -124.60140505444 -6.118E-03 8.648E-06 1.300E+01 ETOT 4 -124.66502156199 -6.362E-02 3.573E-03 4.516E+00 ETOT 5 -124.68441431263 -1.939E-02 5.396E-03 2.025E-01 ETOT 6 -124.68594924240 -1.535E-03 9.793E-04 1.501E-02 ETOT 7 -124.68631383296 -3.646E-04 1.007E-04 1.128E-02 ETOT 8 -124.68682646738 -5.126E-04 7.514E-04 1.936E-03 ETOT 9 -124.68695101877 -1.246E-04 4.712E-05 1.325E-03 ETOT 10 -124.68706778458 -1.168E-04 2.937E-04 2.445E-04 ETOT 11 -124.68709267225 -2.489E-05 6.007E-05 1.267E-04 ETOT 12 -124.68710623023 -1.356E-05 5.211E-05 4.643E-05 ETOT 13 -124.68711244781 -6.218E-06 5.541E-06 2.731E-05 ETOT 14 -124.68711527479 -2.827E-06 1.049E-05 2.932E-06 ETOT 15 -124.68711575624 -4.815E-07 3.614E-07 1.225E-06 ETOT 16 -124.68711582629 -7.004E-08 2.800E-08 6.515E-07 ETOT 17 -124.68711588842 -6.213E-08 1.860E-07 2.022E-07 ETOT 18 -124.68711589853 -1.012E-08 1.352E-08 1.240E-07 ETOT 19 -124.68711591478 -1.625E-08 9.377E-08 1.617E-08 ETOT 20 -124.68711591685 -2.069E-09 1.667E-08 5.217E-09 ETOT 21 -124.68711591722 -3.659E-10 8.574E-10 2.105E-09 ETOT 22 -124.68711591677 4.476E-10 3.743E-09 1.378E-09 ETOT 23 -124.68711591692 -1.495E-10 4.276E-10 8.400E-10 ETOT 24 -124.68711591700 -7.921E-11 4.113E-09 3.387E-10 ETOT 25 -124.68711591703 -2.431E-11 3.051E-10 1.686E-10 ETOT 26 -124.68711591689 1.350E-10 3.724E-09 3.771E-11 ETOT 27 -124.68711591681 7.826E-11 3.329E-10 1.620E-11 ETOT 28 -124.68711591677 4.462E-11 4.391E-09 8.794E-12 ETOT 29 -124.68711591672 4.654E-11 4.261E-10 5.899E-12 ETOT 30 -124.68711591670 2.541E-11 6.108E-09 2.399E-12 ETOT 31 -124.68711591667 2.706E-11 6.086E-10 3.387E-13 ETOT 32 -124.68711591669 -2.096E-11 8.562E-09 2.171E-13 ETOT 33 -124.68711591668 6.793E-12 8.537E-10 4.374E-14 ETOT 34 -124.68711591669 -5.855E-12 1.176E-08 1.318E-14 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.36671835E-04 sigma(3 2)= -9.20584572E-04 sigma(2 2)= -6.36671835E-04 sigma(3 1)= -9.20584572E-04 sigma(3 3)= -6.36671835E-04 sigma(2 1)= -9.20584572E-04 scprqt: WARNING - nstep= 34 was not enough SCF cycles to converge; density residual= 1.318E-14 exceeds tolvrs= 1.000E-15 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ -2.7100000, 2.7100000, 2.7100000, ] - [ 2.7100000, -2.7100000, 2.7100000, ] - [ 2.7100000, 2.7100000, -2.7100000, ] lattice_lengths: [ 4.69386, 4.69386, 4.69386, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 7.9610044E+01 convergence: {deltae: -5.855E-12, res2: 1.318E-14, residm: 1.176E-08, diffor: null, } etotal : -1.24687116E+02 entropy : 0.00000000E+00 fermie : 3.25569973E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.36671835E-04, -9.20584572E-04, -9.20584572E-04, ] - [ -9.20584572E-04, -6.36671835E-04, -9.20584572E-04, ] - [ -9.20584572E-04, -9.20584572E-04, -6.36671835E-04, ] pressure_GPa: 1.8732E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ 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. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.11532 14.433981 2.199774 2.199774 2.199774 --------------------------------------------------------------------- Total magnetization (spheres) 2.199774 2.199774 2.199774 Total magnetization (exact) 2.300979 2.300979 2.300979 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 8.594213402962147 Compensation charge over fine fft grid = 8.594152229916750 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Component up-up === REAL PART: -2.40795 0.24768 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00559 -0.00559 0.00000 -0.00559 0.00000 0.00464 0.00464 0.00000 0.00464 0.00000 0.24768 0.06898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 0.00086 0.00000 0.00086 0.00000 -0.00063 -0.00063 0.00000 -0.00063 0.00000 0.00000 0.00000 -1.79393 -0.00480 -0.00480 0.17287 0.00444 0.00444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00480 -1.79393 -0.00480 0.00444 0.17287 0.00444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00480 -0.00480 -1.79393 0.00444 0.00444 0.17287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00107 0.02956 0.03638 -0.00588 -0.02688 0.60385 -0.00029 0.00096 0.00027 -0.00130 -0.04340 -0.00874 0.00282 0.00128 0.00328 -0.00029 -0.00024 0.00012 -0.00006 0.00014 0.00002 0.00282 -0.00874 -0.00089 0.00328 0.00096 0.00012 -0.00024 0.00005 0.00014 -0.00004 -0.00079 -0.00075 -0.04371 0.00062 0.00027 -0.00006 0.00005 0.00313 0.00004 -0.00001 0.00328 0.00328 -0.00075 -0.00751 -0.00130 0.00014 0.00014 0.00004 -0.00019 0.00007 -0.00133 -0.00135 0.00027 0.00107 -0.04340 0.00002 -0.00004 -0.00001 0.00007 0.00311 === IMAGINARY PART: -0.00000 0.16422 0.00483 -0.18244 -0.00334 0.00006 0.00734 -0.00032 -0.00579 -0.00052 -0.16422 0.00000 0.00530 0.18244 -0.00251 -0.00734 -0.00006 0.00029 0.00579 0.00054 -0.00483 -0.00530 -0.00000 0.06156 0.00396 -0.00025 -0.00055 0.00015 -0.00022 -0.00009 0.18244 -0.18244 -0.06156 0.00000 0.03554 0.00612 -0.00612 0.00497 -0.00000 -0.00287 0.00334 0.00251 -0.00396 -0.03554 0.00000 0.00049 -0.00003 0.00026 0.00013 -0.00015 -0.00006 0.00734 0.00025 -0.00612 -0.00049 -0.00000 0.00024 -0.00002 -0.00020 0.00001 -0.00734 0.00006 0.00055 0.00612 0.00003 -0.00024 0.00000 -0.00001 0.00020 0.00001 0.00032 -0.00029 -0.00015 -0.00497 -0.00026 0.00002 0.00001 0.00000 0.00004 0.00001 0.00579 -0.00579 0.00022 0.00000 -0.00013 0.00020 -0.00020 -0.00004 -0.00000 0.00002 0.00052 -0.00054 0.00009 0.00287 0.00015 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 Atom # 1 - L=2 ONLY - Component magn (z) === REAL PART: 0.43158 0.10381 0.03104 0.10381 0.00000 -0.00751 0.00328 -0.00123 0.00328 0.00000 0.10381 0.40074 -0.03807 0.09971 0.00682 0.00328 -0.00874 0.00154 0.00282 -0.00002 0.03104 -0.03807 0.60046 -0.03807 0.00000 0.00150 -0.00039 -0.04324 -0.00039 0.00000 0.10381 0.09971 -0.03807 0.40074 -0.00682 0.00328 0.00282 0.00154 -0.00874 0.00002 0.00000 0.00682 0.00000 -0.00682 0.61404 0.00000 0.00125 0.00000 -0.00125 -0.04387 -0.00751 0.00328 0.00150 0.00328 0.00000 -0.00019 0.00014 -0.00008 0.00014 0.00000 0.00328 -0.00874 -0.00039 0.00282 0.00125 0.00014 -0.00024 0.00001 0.00012 -0.00006 -0.00123 0.00154 -0.04324 0.00154 0.00000 -0.00008 0.00001 0.00311 0.00001 -0.00000 0.00328 0.00282 -0.00039 -0.00874 -0.00125 0.00014 0.00012 0.00001 -0.00024 0.00006 0.00000 -0.00002 0.00000 0.00002 -0.04387 0.00000 -0.00006 -0.00000 0.00006 0.00313 === IMAGINARY PART: 0.00000 0.18244 0.00000 -0.18244 -0.07108 0.00000 0.00612 0.00000 -0.00612 0.00574 -0.18244 -0.00000 0.00048 0.16422 0.00585 -0.00579 0.00006 0.00061 0.00734 -0.00002 -0.00000 -0.00048 0.00000 0.00048 0.00396 -0.00000 -0.00030 0.00000 0.00030 -0.00035 0.18244 -0.16422 -0.00048 0.00000 0.00585 0.00579 -0.00734 -0.00061 -0.00006 -0.00002 0.07108 -0.00585 -0.00396 -0.00585 0.00000 -0.00025 -0.00046 -0.00000 -0.00046 -0.00000 -0.00000 0.00579 0.00000 -0.00579 0.00025 -0.00000 0.00020 -0.00000 -0.00020 -0.00005 -0.00612 -0.00006 0.00030 0.00734 0.00046 -0.00020 -0.00000 0.00000 0.00024 -0.00002 -0.00000 -0.00061 -0.00000 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00612 -0.00734 -0.00030 0.00006 0.00046 0.00020 -0.00024 -0.00000 0.00000 -0.00002 -0.00574 0.00002 0.00035 0.00002 0.00000 0.00005 0.00002 -0.00001 0.00002 -0.00000 ---------- DFT+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 => On atom 1, for lpawu, local Mag. x is 0.21824285E+01 local Mag. y is 0.21824285E+01 local Mag. z is 0.21824285E+01 norm of Mag. is 0.37800770E+01 (along mag axis) occ. for majority spin is = 4.70435 (along mag axis) occ. for minority spin is = 0.92428 == Occupation matrix for correlated orbitals: Occupation matrix for component up-up ( 0.80605, 0.00000) ( -0.03050, -0.05250) ( -0.00698, 0.00000) ( -0.03050, 0.05250) ( 0.00000, -0.01123) ( ( -0.03050, 0.05250) ( 0.79293, -0.00000) ( -0.00647, -0.01754) ( -0.03218, -0.06072) ( -0.01487, -0.00770) ( ( -0.00698, -0.00000) ( -0.00647, 0.01754) ( 0.75378, 0.00000) ( -0.00647, -0.01754) ( 0.00000, -0.00054) ( ( -0.03050, -0.05250) ( -0.03218, 0.06072) ( -0.00647, 0.01754) ( 0.79293, 0.00000) ( 0.01487, -0.00770) ( ( 0.00000, 0.01123) ( -0.01487, 0.00770) ( 0.00000, 0.00054) ( 0.01487, 0.00770) ( 0.75984, 0.00000) ( Occupation matrix for component dwn-dwn ( 0.42774, -0.00000) ( -0.11925, -0.20835) ( -0.03383, -0.00000) ( -0.11925, 0.20835) ( 0.00000, 0.05196) ( ( -0.11925, 0.20835) ( 0.44086, 0.00000) ( 0.02687, -0.01774) ( -0.11757, -0.20013) ( -0.02047, -0.01267) ( ( -0.03383, 0.00000) ( 0.02687, 0.01774) ( 0.20984, -0.00000) ( 0.02687, -0.01774) ( -0.00000, -0.00407) ( ( -0.11925, -0.20835) ( -0.11757, 0.20013) ( 0.02687, 0.01774) ( 0.44086, -0.00000) ( 0.02047, -0.01267) ( ( 0.00000, -0.05196) ( -0.02047, 0.01267) ( -0.00000, 0.00407) ( 0.02047, 0.01267) ( 0.20379, -0.00000) ( Occupation matrix for component up-dwn ( 0.17603, -0.17603) ( 0.11408, 0.03523) ( 0.01286, -0.01286) ( -0.03523, -0.11408) ( -0.01436, -0.01436) ( ( -0.02533, -0.12062) ( 0.18916, -0.17603) ( -0.00451, 0.02145) ( 0.12230, 0.03355) ( 0.01047, -0.00004) ( ( 0.00866, -0.00866) ( -0.00891, -0.03327) ( 0.27651, -0.27651) ( 0.03327, 0.00891) ( 0.00439, 0.00439) ( ( 0.12062, 0.02533) ( -0.03355, -0.12230) ( -0.02145, 0.00451) ( 0.17603, -0.18916) ( -0.00004, 0.01047) ( ( -0.01171, -0.01171) ( 0.01278, -0.03163) ( 0.00086, 0.00086) ( -0.03163, 0.01278) ( 0.27348, -0.27348) ( Occupation matrix for component dwn-up ( 0.17603, 0.17603) ( -0.02533, 0.12062) ( 0.00866, 0.00866) ( 0.12062, -0.02533) ( -0.01171, 0.01171) ( ( 0.11408, -0.03523) ( 0.18916, 0.17603) ( -0.00891, 0.03327) ( -0.03355, 0.12230) ( 0.01278, 0.03163) ( ( 0.01286, 0.01286) ( -0.00451, -0.02145) ( 0.27651, 0.27651) ( -0.02145, -0.00451) ( 0.00086, -0.00086) ( ( -0.03523, 0.11408) ( 0.12230, -0.03355) ( 0.03327, -0.00891) ( 0.17603, 0.18916) ( -0.03163, -0.01278) ( ( -0.01436, 0.01436) ( 0.01047, 0.00004) ( 0.00439, -0.00439) ( -0.00004, -0.01047) ( 0.27348, 0.27348) ( == Occupation matrix in the complex harmonics basis for component up-up ( 0.79417, 0.00000) ( -0.03022, -0.03022) ( 0.00000, -0.00455) ( 0.00741, -0.00741) ( -0.02311, 0.00000) ( ( -0.03022, 0.03022) ( 0.85365, 0.00000) ( 0.00783, 0.00783) ( 0.00000, 0.03218) ( 0.05279, -0.05279) ( ( 0.00000, 0.00455) ( 0.00783, -0.00783) ( 0.75378, 0.00000) ( 0.01697, 0.01697) ( 0.00000, -0.00532) ( ( 0.00741, 0.00741) ( 0.00000, -0.03218) ( 0.01697, -0.01697) ( 0.73220, 0.00000) ( -0.01458, -0.01458) ( ( -0.02311, -0.00000) ( 0.05279, 0.05279) ( 0.00000, 0.00532) ( -0.01458, 0.01458) ( 0.77172, 0.00000) ( == Occupation matrix in the complex harmonics basis for component dwn-dwn ( 0.26380, -0.00000) ( -0.14723, -0.14723) ( -0.00000, -0.02104) ( 0.04065, -0.04065) ( -0.11197, 0.00000) ( ( -0.14723, 0.14723) ( 0.64099, -0.00000) ( 0.03154, 0.03154) ( 0.00000, 0.11757) ( 0.18037, -0.18037) ( ( -0.00000, 0.02104) ( 0.03154, -0.03154) ( 0.20984, -0.00000) ( -0.00646, -0.00646) ( -0.00000, -0.02680) ( ( 0.04065, 0.04065) ( 0.00000, -0.11757) ( -0.00646, 0.00646) ( 0.24074, -0.00000) ( -0.04845, -0.04845) ( ( -0.11197, -0.00000) ( 0.18037, 0.18037) ( -0.00000, 0.02680) ( -0.04845, 0.04845) ( 0.36772, -0.00000) ( == Occupation matrix in the complex harmonics basis for component up-dwn ( 0.22609, -0.22609) ( 0.08245, 0.00000) ( 0.00970, 0.00970) ( 0.00000, 0.02245) ( 0.06176, -0.06176) ( ( 0.00000, -0.11015) ( 0.10467, -0.10467) ( -0.03034, 0.00000) ( -0.03781, -0.03781) ( 0.00000, 0.13109) ( ( -0.00302, -0.00302) ( 0.00000, 0.01261) ( 0.27651, -0.27651) ( -0.04705, 0.00000) ( 0.00922, 0.00922) ( ( -0.02529, 0.00000) ( 0.05094, 0.05094) ( 0.00000, -0.00638) ( 0.26052, -0.26052) ( 0.02536, 0.00000) ( ( 0.03569, -0.03569) ( -0.14571, 0.00000) ( -0.00849, -0.00849) ( 0.00000, -0.04801) ( 0.22343, -0.22343) ( == Occupation matrix in the complex harmonics basis for component dwn-up ( 0.22609, 0.22609) ( 0.00000, 0.11015) ( -0.00302, 0.00302) ( -0.02529, 0.00000) ( 0.03569, 0.03569) ( ( 0.08245, 0.00000) ( 0.10467, 0.10467) ( 0.00000, -0.01261) ( 0.05094, -0.05094) ( -0.14571, 0.00000) ( ( 0.00970, -0.00970) ( -0.03034, 0.00000) ( 0.27651, 0.27651) ( 0.00000, 0.00638) ( -0.00849, 0.00849) ( ( 0.00000, -0.02245) ( -0.03781, 0.03781) ( -0.04705, 0.00000) ( 0.26052, 0.26052) ( 0.00000, 0.04801) ( ( 0.06176, 0.06176) ( 0.00000, -0.13109) ( 0.00922, -0.00922) ( 0.02536, 0.00000) ( 0.22343, 0.22343) ( == Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis ( 0.698, -0.000) ( -0.054, -0.054) ( 0.000, 0.026) ( 0.016, -0.016) ( -0.268, 0.268) ( -0.111, 0.000) ( 0.051, 0.051) ( -0.000, 0.019) ( 0.026, -0.026) ( -0.044, -0.000) ( ( -0.054, 0.054) ( 0.626, 0.000) ( -0.087, -0.087) ( -0.000, -0.097) ( -0.000, 0.099) ( -0.041, 0.041) ( -0.309, -0.000) ( 0.147, 0.147) ( -0.000, -0.072) ( -0.046, 0.046) ( ( -0.000, -0.026) ( -0.087, 0.087) ( 0.492, -0.000) ( -0.124, -0.124) ( 0.033, 0.033) ( 0.000, -0.098) ( -0.161, 0.161) ( -0.261, -0.000) ( 0.151, 0.151) ( 0.000, 0.041) ( ( 0.016, 0.016) ( -0.000, 0.097) ( -0.124, 0.124) ( 0.420, -0.000) ( -0.089, -0.000) ( 0.147, 0.147) ( -0.000, -0.044) ( -0.101, 0.101) ( -0.131, -0.000) ( 0.206, 0.206) ( ( -0.268, -0.268) ( -0.000, -0.099) ( 0.033, -0.033) ( -0.089, 0.000) ( 0.264, -0.000) ( -0.031, -0.031) ( -0.000, 0.053) ( 0.023, -0.023) ( -0.073, 0.000) ( 0.036, 0.036) ( ( -0.111, -0.000) ( -0.041, -0.041) ( -0.000, 0.098) ( 0.147, -0.147) ( -0.031, 0.031) ( 0.738, 0.000) ( 0.076, 0.076) ( 0.000, 0.063) ( 0.128, -0.128) ( -0.141, 0.000) ( ( 0.051, -0.051) ( -0.309, -0.000) ( -0.161, -0.161) ( -0.000, 0.044) ( -0.000, -0.053) ( 0.076, -0.076) ( 0.438, 0.000) ( 0.151, 0.151) ( -0.000, 0.050) ( 0.027, -0.027) ( ( -0.000, -0.019) ( 0.147, -0.147) ( -0.261, -0.000) ( -0.101, -0.101) ( 0.023, 0.023) ( 0.000, -0.063) ( 0.151, -0.151) ( 0.502, -0.000) ( 0.149, 0.149) ( 0.000, 0.026) ( ( 0.026, 0.026) ( -0.000, 0.072) ( 0.151, -0.151) ( -0.131, 0.000) ( -0.073, 0.000) ( 0.128, 0.128) ( -0.000, -0.050) ( 0.149, -0.149) ( 0.680, 0.000) ( 0.087, 0.087) ( ( -0.044, 0.000) ( -0.046, -0.046) ( -0.000, -0.041) ( 0.206, -0.206) ( 0.036, -0.036) ( -0.141, -0.000) ( 0.027, 0.027) ( 0.000, -0.026) ( 0.087, -0.087) ( 0.772, 0.000) ( ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 48.981E-11; max= 11.755E-09 0.0000 0.0000 0.0000 1 1.17553E-08 kpt; spin; max resid(k); each band: 1.79E-18 1.61E-18 6.11E-19 6.49E-19 3.77E-19 7.50E-19 9.43E-19 7.58E-19 1.01E-17 1.53E-17 1.01E-16 1.31E-15 1.54E-15 4.16E-15 4.53E-15 1.16E-16 3.26E-15 7.27E-15 2.82E-18 1.41E-15 9.55E-18 9.24E-18 1.89E-17 1.18E-08 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 3.1426E-29; max dE/dt= 5.4431E-29; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 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 prteigrs : about to open file t89o_DS5_EIG Fermi (or HOMO) energy (hartree) = 0.32557 Average Vxc (hartree)= -0.45837 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.91795 -2.76115 -1.68141 -1.67717 -1.63495 -1.51774 -1.50956 -1.48468 0.00206 0.03844 0.12981 0.17703 0.17795 0.18805 0.19113 0.28461 0.42517 0.44325 0.52490 0.52696 1.20139 1.20139 1.20865 1.21186 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] ) Maximum= 2.5490E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.4963E+00 at reduced coord. 0.0000 0.0000 0.9583 ) Minimum= 3.0820E-02 at reduced coord. 0.5000 0.7500 0.2500 )Next minimum= 3.0820E-02 at reduced coord. 0.7500 0.2500 0.5000 Integrated= 1.6000E+01 x component of magnetization [el/Bohr^3] ) Maximum= 3.8881E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.7504E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= -2.9693E-04 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= -2.9693E-04 at reduced coord. 0.2500 0.7500 0.5000 Integrated= 2.3010E+00 y component of magnetization [el/Bohr^3] ) Maximum= 3.8881E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.7504E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= -2.9693E-04 at reduced coord. 0.2500 0.7500 0.5000 )Next minimum= -2.9693E-04 at reduced coord. 0.5000 0.2500 0.7500 Integrated= 2.3010E+00 z component of magnetization [el/Bohr^3] ) Maximum= 3.8881E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 3.7504E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= -2.9693E-04 at reduced coord. 0.7500 0.5000 0.2500 )Next minimum= -2.9693E-04 at reduced coord. 0.5000 0.2500 0.7500 Integrated= 2.3010E+00 Magnetization (absolute value) [el/Bohr^3] ) Maximum= 6.7344E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 6.4958E-01 at reduced coord. 0.9583 0.9583 0.9583 ) Minimum= 3.8019E-05 at reduced coord. 0.5417 0.7083 0.2500 )Next minimum= 3.8019E-05 at reduced coord. 0.4583 0.7500 0.2917 Integrated= 3.9867E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 5.5026E-01 at reduced coord. 0.6250 0.6250 0.6250 )Next maximum= 5.5026E-01 at reduced coord. 0.3750 0.3750 0.3750 ) Minimum= 1.2081E-03 at reduced coord. 0.5417 0.7083 0.2500 )Next minimum= 1.2081E-03 at reduced coord. 0.4583 0.7500 0.2917 --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 1.18061089288901E+01 hartree : 2.42518864160458E+01 xc : -3.42988951690133E+00 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 local_psp : -6.64657193088888E+01 spherical_terms : -1.11509169601984E+01 internal : -1.24687115911752E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy : -1.24687115911752E+02 total_energy_eV : -3.39290897347099E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 5, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.39955209463178E+01 Ewald energy : -8.59449965935601E+01 psp_core : 6.24641112286108E+00 xc_dc : -2.32146656574380E+01 spherical_terms : -7.77834384223350E+00 internal : -1.24687115916688E+02 '-kT*entropy' : -7.65367990412288E-18 total_energy_dc : -1.24687115916688E+02 total_energy_dc_eV : -3.39290897360532E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.36671835E-04 sigma(3 2)= -9.20584572E-04 sigma(2 2)= -6.36671835E-04 sigma(3 1)= -9.20584572E-04 sigma(3 3)= -6.36671835E-04 sigma(2 1)= -9.20584572E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.8732E+01 GPa] - sigma(1 1)= -1.87315289E+01 sigma(3 2)= -2.70845286E+01 - sigma(2 2)= -1.87315289E+01 sigma(3 1)= -2.70845286E+01 - sigma(3 3)= -1.87315289E+01 sigma(2 1)= -2.70845286E+01 == 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 chksymbreak 0 ecut 1.40000000E+01 Hartree etotal1 -1.2467435585E+02 etotal2 -1.2467377799E+02 etotal3 -1.2467377191E+02 etotal4 -1.2468715967E+02 etotal5 -1.2468711592E+02 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 istwfk 1 ixc -101130 jdtset 1 2 3 4 5 jpawu 3.67493254E-02 Hartree kptopt 3 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 4.69385769E+00 lpawu 2 P mkmem 1 natom 1 nband 24 ndtset 5 ngfft 16 16 16 ngfftdg 24 24 24 nkpt 1 nline 12 nspden 4 nspinor 2 nstep1 31 nstep2 30 nstep3 32 nstep4 33 nstep5 34 nsym 6 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 occopt 7 pawcpxocc 2 pawecutdg 3.00000000E+01 Hartree pawprtvol -3 pawspnorb 1 pawxcdev1 0 pawxcdev2 1 pawxcdev3 2 pawxcdev4 1 pawxcdev5 2 prtvol 3 ptgroupma 30 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 spgroup 155 spinat 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 strten1 -4.9901287652E-04 -4.9901287652E-04 -4.9901287652E-04 -8.8413972143E-04 -8.8413972143E-04 -8.8413972143E-04 strten2 -4.9840927117E-04 -4.9840927117E-04 -4.9840927117E-04 -8.8759338918E-04 -8.8759338918E-04 -8.8759338918E-04 strten3 -4.9836609713E-04 -4.9836609713E-04 -4.9836609713E-04 -8.8746928041E-04 -8.8746928041E-04 -8.8746928041E-04 strten4 -6.3682614880E-04 -6.3682614880E-04 -6.3682614880E-04 -9.2190925040E-04 -9.2190925040E-04 -9.2190925040E-04 strten5 -6.3667183455E-04 -6.3667183455E-04 -6.3667183455E-04 -9.2058457186E-04 -9.2058457186E-04 -9.2058457186E-04 symafm 1 -1 1 -1 1 -1 symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0 tolvrs 1.00000000E-15 tsmear 5.06690467E-03 Hartree typat 1 upawu 2.20495952E-01 Hartree usepawu1 4 usepawu2 4 usepawu3 4 usepawu4 1 usepawu5 1 useylm 1 znucl 26.00000 ================================================================================ - 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] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [4] 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 - - [5] 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 - - [6] 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= 58.1 wall= 58.5 ================================================================================ Calculation completed. .Delivered 10 WARNINGs and 26 COMMENTs to log file. +Overall time at end (sec) : cpu= 58.1 wall= 58.5