.Version 9.3.1 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 10 Nov 2020. - ( at 22h22 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/tutorial_tdftu_2/tdftu_2.in - output file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/tutorial_tdftu_2/tdftu_2.abo - root for input files -> tdftu_2i - root for output files -> tdftu_2o - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Ni.xml - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/O.xml Magnetic group, Shubnikov type IV Fedorov space group R-3 m (#166) Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 40 mpssoang = 3 mqgrid = 3001 natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2 occopt = 7 xclevel = 2 - mband = 40 mffmem = 1 mkmem = 3 mpw = 691 nfft = 16000 nkpt = 3 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 60 nfftf = 54000 ================================================================================ P This job should need less than 31.833 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.267 Mbytes ; DEN or POT disk file : 0.414 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 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr amu 5.86900000E+01 1.59994000E+01 chksymbreak 0 ecut 1.50000000E+01 Hartree - fftalg 312 ixc -101130 jpawu 2.93994603E-02 0.00000000E+00 Hartree kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.12005714E+01 lpawu 2 -1 P mkmem 3 natom 4 nband 40 ngfft 20 20 40 ngfftdg 30 30 60 nkpt 3 nspden 2 nstep 50 nsym 24 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 pawecutdg 3.00000000E+01 Hartree rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 166 spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symafm 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1 0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1 1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1 -1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1 -1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1 1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1 -1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1 1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1 tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 toldfe 1.00000000E-08 Hartree tsmear 1.50000000E-02 Hartree typat 1 1 2 2 upawu 2.93994603E-01 0.00000000E+00 Hartree usepawu 1 useylm 1 wtk 0.25000 0.50000 0.25000 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33 2.0955417460E+00 2.0955417460E+00 2.0955417460E+00 4.1910834920E+00 4.1910834920E+00 2.0955417460E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33 3.9600000000E+00 3.9600000000E+00 3.9600000000E+00 7.9200000000E+00 7.9200000000E+00 3.9600000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -2.7710718120E-17 2.7710718120E-17 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 znucl 28.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 4, nkpt: 3, mband: 40, nsppol: 1, nspinor: 1, nspden: 2, mpw: 691, } cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, } electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, } 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)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626 R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626 R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313 Unit cell volume ucvol= 2.4839654E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 40 ecut(hartree)= 15.000 => boxcut(ratio)= 2.04837 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 60 ecut(hartree)= 30.000 => boxcut(ratio)= 2.17444 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Ni.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Ni.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/Ni.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 1.81432190 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.29784E-03 BB= 0.83395E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60094920 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 1333 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 - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/O.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/O.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/O.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.41465230 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.20231231 mmax= 2001 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 1762 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 2.55203824E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 686.250 686.229 ****************************************** DFT+U Method used: FLL ****************************************** ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -369.81727363544 -3.698E+02 8.458E+00 6.032E+01 ETOT 2 -373.69652065593 -3.879E+00 1.276E-02 4.876E+02 ETOT 3 -372.98873780854 7.078E-01 3.164E-02 2.153E+01 ETOT 4 -373.01388569446 -2.515E-02 5.205E-03 1.290E+01 ETOT 5 -373.10463609440 -9.075E-02 3.019E-03 1.006E+01 ETOT 6 -373.15189943643 -4.726E-02 1.608E-03 8.167E+00 ETOT 7 -373.16404153280 -1.214E-02 2.011E-03 4.626E+00 ETOT 8 -373.15875926202 5.282E-03 5.783E-04 5.031E-01 ETOT 9 -373.15963045566 -8.712E-04 2.041E-04 3.684E-02 ETOT 10 -373.16013498676 -5.045E-04 6.350E-05 1.186E-01 ETOT 11 -373.16028889623 -1.539E-04 1.023E-04 5.399E-03 ETOT 12 -373.16031107138 -2.218E-05 8.280E-06 1.362E-03 ETOT 13 -373.16031689349 -5.822E-06 6.406E-06 1.644E-04 ETOT 14 -373.16031818975 -1.296E-06 3.611E-06 9.191E-06 ETOT 15 -373.16031841030 -2.206E-07 1.932E-06 3.171E-06 ETOT 16 -373.16031841469 -4.391E-09 1.027E-06 3.951E-07 ETOT 17 -373.16031842015 -5.452E-09 5.413E-07 1.089E-07 At SCF step 17, etot is converged : for the second time, diff in etot= 5.452E-09 < toldfe= 1.000E-08 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.42947062E-02 sigma(3 2)= -7.66106758E-05 sigma(2 2)= 1.42947062E-02 sigma(3 1)= -7.66106758E-05 sigma(3 3)= 1.42947062E-02 sigma(2 1)= 7.66106758E-05 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.9600000, 3.9600000, ] - [ 3.9600000, 0.0000000, 3.9600000, ] - [ 7.9200000, 7.9200000, 0.0000000, ] lattice_lengths: [ 5.60029, 5.60029, 11.20057, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.4839654E+02 convergence: {deltae: -5.452E-09, res2: 1.089E-07, residm: 5.413E-07, diffor: null, } etotal : -3.73160318E+02 entropy : 0.00000000E+00 fermie : 3.85866445E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.42947062E-02, 7.66106758E-05, -7.66106758E-05, ] - [ 7.66106758E-05, 1.42947062E-02, -7.66106758E-05, ] - [ -7.66106758E-05, -7.66106758E-05, 1.42947062E-02, ] pressure_GPa: -4.2056E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni] - [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni] - [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O] - [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O] cartesian_forces: # hartree/bohr - [ -6.64024331E-32, -6.64024331E-32, 6.64024331E-32, ] - [ -6.64024331E-32, -6.64024331E-32, 6.64024331E-32, ] - [ 6.64024331E-32, 6.64024331E-32, -6.64024331E-32, ] - [ 6.64024331E-32, 6.64024331E-32, -6.64024331E-32, ] force_length_stats: {min: 1.15012388E-31, max: 1.15012388E-31, mean: 1.15012388E-31, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 1.81432 8.749918 6.987372 15.737289 1.762546 2 1.81432 6.987372 8.749918 15.737289 -1.762546 3 1.41465 2.290407 2.290407 4.580814 -0.000000 4 1.41465 2.290407 2.290407 4.580814 -0.000000 --------------------------------------------------------------------- Sum: 20.318103 20.318103 40.636207 -0.000000 Total magnetization (from the atomic spheres): -0.000000 Total magnetization (exact up - dn): 0.000000 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 15.415069243973502 Compensation charge over fine fft grid = 15.414963642049765 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Spin component 1 -1.94467 0.28026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00018 0.00000 0.00018 ... 0.28026 0.06590 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 ... 0.00000 0.00000 -1.85849 0.00016 -0.00016 0.54923 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00016 -1.85849 0.00016 -0.00009 0.54923 -0.00009 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00016 0.00016 -1.85849 0.00009 -0.00009 0.54923 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.54923 -0.00009 0.00009 0.56770 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00009 0.54923 -0.00009 0.00006 0.56770 0.00006 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00009 -0.00009 0.54923 -0.00006 0.00006 0.56770 0.00000 0.00000 0.00000 0.00000 ... -0.00018 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62602 0.00014 0.00044 0.00014 ... 0.00018 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.62602 0.00022 -0.00014 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00022 -0.67907 0.00022 ... 0.00018 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00014 0.00022 -0.62602 ... ... only 12 components have been written... Atom # 1 - Spin component 2 -1.88180 0.26811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00006 ... 0.26811 0.06787 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 ... 0.00000 0.00000 -1.80417 0.00007 -0.00007 0.51748 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00007 -1.80417 0.00007 -0.00004 0.51748 -0.00004 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00007 0.00007 -1.80417 0.00004 -0.00004 0.51748 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.51748 -0.00004 0.00004 0.58644 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00004 0.51748 -0.00004 0.00003 0.58644 0.00003 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00004 -0.00004 0.51748 -0.00003 0.00003 0.58644 0.00000 0.00000 0.00000 0.00000 ... -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.60693 0.00021 -0.00078 0.00021 ... 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.60693 -0.00039 -0.00021 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 -0.00039 -0.36457 -0.00039 ... 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00021 -0.00039 -0.60693 ... ... only 12 components have been written... Atom # 4 - Spin component 1 0.60178 -1.71607 -0.00013 0.00013 -0.00013 0.00083 -0.00083 0.00083 -1.71607 4.95284 0.00031 -0.00031 0.00031 -0.00214 0.00214 -0.00214 -0.00013 0.00031 -0.28030 -0.00003 0.00003 0.81282 0.00017 -0.00017 0.00013 -0.00031 -0.00003 -0.28030 -0.00003 0.00017 0.81282 0.00017 -0.00013 0.00031 0.00003 -0.00003 -0.28030 -0.00017 0.00017 0.81282 0.00083 -0.00214 0.81282 0.00017 -0.00017 0.53320 -0.00094 0.00094 -0.00083 0.00214 0.00017 0.81282 0.00017 -0.00094 0.53320 -0.00094 0.00083 -0.00214 -0.00017 0.00017 0.81282 0.00094 -0.00094 0.53320 Atom # 4 - Spin component 2 0.60178 -1.71607 0.00013 -0.00013 0.00013 -0.00083 0.00083 -0.00083 -1.71607 4.95284 -0.00031 0.00031 -0.00031 0.00214 -0.00214 0.00214 0.00013 -0.00031 -0.28030 -0.00003 0.00003 0.81282 0.00017 -0.00017 -0.00013 0.00031 -0.00003 -0.28030 -0.00003 0.00017 0.81282 0.00017 0.00013 -0.00031 0.00003 -0.00003 -0.28030 -0.00017 0.00017 0.81282 -0.00083 0.00214 0.81282 0.00017 -0.00017 0.53320 -0.00094 0.00094 0.00083 -0.00214 0.00017 0.81282 0.00017 -0.00094 0.53320 -0.00094 -0.00083 0.00214 -0.00017 0.00017 0.81282 0.00094 -0.00094 0.53320 Augmentation waves occupancies Rhoij: Atom # 1 - Spin component 1 0.99626 -0.02038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00000 0.00009 ... -0.02038 0.33893 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00168 0.00168 0.00000 0.00168 ... 0.00000 0.00000 1.01864 -0.00012 0.00012 0.02287 -0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00012 1.01864 -0.00012 -0.00013 0.02287 -0.00013 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00012 -0.00012 1.01864 0.00013 -0.00013 0.02287 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.02287 -0.00013 0.00013 0.00798 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00013 0.02287 -0.00013 -0.00010 0.00798 -0.00010 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00013 -0.00013 0.02287 0.00010 -0.00010 0.00798 0.00000 0.00000 0.00000 0.00000 ... -0.00009 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.10190 -0.00033 -0.00082 -0.00033 ... 0.00009 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 1.10190 -0.00041 0.00033 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 -0.00041 1.12840 -0.00041 ... 0.00009 0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00033 -0.00041 1.10190 ... ... only 12 components have been written... Atom # 1 - Spin component 2 0.99625 -0.01786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00011 0.00000 0.00011 ... -0.01786 0.33416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00190 0.00190 0.00000 0.00190 ... 0.00000 0.00000 1.01801 -0.00013 0.00013 0.02487 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00013 1.01801 -0.00013 -0.00010 0.02487 -0.00010 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00013 -0.00013 1.01801 0.00010 -0.00010 0.02487 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.02487 -0.00010 0.00010 0.00802 -0.00018 0.00018 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00010 0.02487 -0.00010 -0.00018 0.00802 -0.00018 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00010 -0.00010 0.02487 0.00018 -0.00018 0.00802 0.00000 0.00000 0.00000 0.00000 ... -0.00011 -0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.09946 -0.00042 0.00379 -0.00042 ... 0.00011 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 1.09946 0.00189 0.00042 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00379 0.00189 0.08687 0.00189 ... 0.00011 0.00190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00042 0.00189 1.09946 ... ... only 12 components have been written... Atom # 4 - Spin component 1 0.98079 0.01371 0.00720 -0.00720 0.00720 -0.00022 0.00022 -0.00022 0.01371 0.00070 -0.00224 0.00224 -0.00224 -0.00001 0.00001 -0.00001 0.00720 -0.00224 0.91347 -0.00281 0.00281 0.02037 0.00001 -0.00001 -0.00720 0.00224 -0.00281 0.91347 -0.00281 0.00001 0.02037 0.00001 0.00720 -0.00224 0.00281 -0.00281 0.91347 -0.00001 0.00001 0.02037 -0.00022 -0.00001 0.02037 0.00001 -0.00001 0.00053 -0.00000 0.00000 0.00022 0.00001 0.00001 0.02037 0.00001 -0.00000 0.00053 -0.00000 -0.00022 -0.00001 -0.00001 0.00001 0.02037 0.00000 -0.00000 0.00053 Atom # 4 - Spin component 2 0.98079 0.01371 -0.00720 0.00720 -0.00720 0.00022 -0.00022 0.00022 0.01371 0.00070 0.00224 -0.00224 0.00224 0.00001 -0.00001 0.00001 -0.00720 0.00224 0.91347 -0.00281 0.00281 0.02037 0.00001 -0.00001 0.00720 -0.00224 -0.00281 0.91347 -0.00281 0.00001 0.02037 0.00001 -0.00720 0.00224 0.00281 -0.00281 0.91347 -0.00001 0.00001 0.02037 0.00022 0.00001 0.02037 0.00001 -0.00001 0.00053 -0.00000 0.00000 -0.00022 -0.00001 0.00001 0.02037 0.00001 -0.00000 0.00053 -0.00000 0.00022 0.00001 -0.00001 0.00001 0.02037 0.00000 -0.00000 0.00053 "PAW+U" part of augmentation waves occupancies Rhoij: Atom # 1 - L=2 ONLY - Spin component 1 1.10190 -0.00033 -0.00082 -0.00033 0.00000 0.09422 -0.00033 -0.00066 -0.00033 0.00000 -0.00033 1.10190 -0.00041 0.00033 0.00071 -0.00033 0.09422 -0.00033 0.00033 0.00057 -0.00082 -0.00041 1.12840 -0.00041 0.00000 -0.00077 -0.00038 0.08127 -0.00038 0.00000 -0.00033 0.00033 -0.00041 1.10190 -0.00071 -0.00033 0.00033 -0.00033 0.09422 -0.00057 0.00000 0.00071 0.00000 -0.00071 1.12840 0.00000 0.00067 0.00000 -0.00067 0.08127 0.09422 -0.00033 -0.00077 -0.00033 0.00000 0.00949 -0.00005 -0.00016 -0.00005 0.00000 -0.00033 0.09422 -0.00038 0.00033 0.00067 -0.00005 0.00949 -0.00008 0.00005 0.00014 -0.00066 -0.00033 0.08127 -0.00033 0.00000 -0.00016 -0.00008 0.01062 -0.00008 0.00000 -0.00033 0.00033 -0.00038 0.09422 -0.00067 -0.00005 0.00005 -0.00008 0.00949 -0.00014 0.00000 0.00057 0.00000 -0.00057 0.08127 0.00000 0.00014 0.00000 -0.00014 0.01062 Atom # 1 - L=2 ONLY - Spin component 2 1.09946 -0.00042 0.00379 -0.00042 0.00000 0.10781 -0.00034 -0.00032 -0.00034 0.00000 -0.00042 1.09946 0.00189 0.00042 -0.00328 -0.00034 0.10781 -0.00016 0.00034 0.00028 0.00379 0.00189 0.08687 0.00189 0.00000 0.00028 0.00014 0.02213 0.00014 0.00000 -0.00042 0.00042 0.00189 1.09946 0.00328 -0.00034 0.00034 -0.00016 0.10781 -0.00028 0.00000 -0.00328 0.00000 0.00328 0.08687 0.00000 -0.00024 0.00000 0.00024 0.02213 0.10781 -0.00034 0.00028 -0.00034 0.00000 0.01196 -0.00006 -0.00009 -0.00006 0.00000 -0.00034 0.10781 0.00014 0.00034 -0.00024 -0.00006 0.01196 -0.00004 0.00006 0.00007 -0.00032 -0.00016 0.02213 -0.00016 0.00000 -0.00009 -0.00004 0.00601 -0.00004 0.00000 -0.00034 0.00034 0.00014 0.10781 0.00024 -0.00006 0.00006 -0.00004 0.01196 -0.00007 0.00000 0.00028 0.00000 -0.00028 0.02213 0.00000 0.00007 0.00000 -0.00007 0.00601 Atom # 2 - L=2 ONLY - Spin component 1 1.09946 -0.00042 0.00379 -0.00042 0.00000 0.10781 -0.00034 -0.00032 -0.00034 0.00000 -0.00042 1.09946 0.00189 0.00042 -0.00328 -0.00034 0.10781 -0.00016 0.00034 0.00028 0.00379 0.00189 0.08687 0.00189 0.00000 0.00028 0.00014 0.02213 0.00014 0.00000 -0.00042 0.00042 0.00189 1.09946 0.00328 -0.00034 0.00034 -0.00016 0.10781 -0.00028 0.00000 -0.00328 0.00000 0.00328 0.08687 0.00000 -0.00024 0.00000 0.00024 0.02213 0.10781 -0.00034 0.00028 -0.00034 0.00000 0.01196 -0.00006 -0.00009 -0.00006 0.00000 -0.00034 0.10781 0.00014 0.00034 -0.00024 -0.00006 0.01196 -0.00004 0.00006 0.00007 -0.00032 -0.00016 0.02213 -0.00016 0.00000 -0.00009 -0.00004 0.00601 -0.00004 0.00000 -0.00034 0.00034 0.00014 0.10781 0.00024 -0.00006 0.00006 -0.00004 0.01196 -0.00007 0.00000 0.00028 0.00000 -0.00028 0.02213 0.00000 0.00007 0.00000 -0.00007 0.00601 Atom # 2 - L=2 ONLY - Spin component 2 1.10190 -0.00033 -0.00082 -0.00033 0.00000 0.09422 -0.00033 -0.00066 -0.00033 0.00000 -0.00033 1.10190 -0.00041 0.00033 0.00071 -0.00033 0.09422 -0.00033 0.00033 0.00057 -0.00082 -0.00041 1.12840 -0.00041 0.00000 -0.00077 -0.00038 0.08127 -0.00038 0.00000 -0.00033 0.00033 -0.00041 1.10190 -0.00071 -0.00033 0.00033 -0.00033 0.09422 -0.00057 0.00000 0.00071 0.00000 -0.00071 1.12840 0.00000 0.00067 0.00000 -0.00067 0.08127 0.09422 -0.00033 -0.00077 -0.00033 0.00000 0.00949 -0.00005 -0.00016 -0.00005 0.00000 -0.00033 0.09422 -0.00038 0.00033 0.00067 -0.00005 0.00949 -0.00008 0.00005 0.00014 -0.00066 -0.00033 0.08127 -0.00033 0.00000 -0.00016 -0.00008 0.01062 -0.00008 0.00000 -0.00033 0.00033 -0.00038 0.09422 -0.00067 -0.00005 0.00005 -0.00008 0.00949 -0.00014 0.00000 0.00057 0.00000 -0.00057 0.08127 0.00000 0.00014 0.00000 -0.00014 0.01062 ---------- DFT+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 Atom 1. Occ. for lpawu and for spin 1 = 4.91750 Atom 1. Occ. for lpawu and for spin 2 = 3.05024 => On atom 1, local Mag. for lpawu is -1.867264 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 0.97199 -0.00022 -0.00060 -0.00022 0.00000 -0.00022 0.97199 -0.00030 0.00022 0.00052 -0.00060 -0.00030 1.00076 -0.00030 0.00000 -0.00022 0.00022 -0.00030 0.97199 -0.00052 0.00000 0.00052 0.00000 -0.00052 1.00076 Occupation matrix for spin 2 0.96682 -0.00030 0.00338 -0.00030 0.00000 -0.00030 0.96682 0.00169 0.00030 -0.00293 0.00338 0.00169 0.07489 0.00169 0.00000 -0.00030 0.00030 0.00169 0.96682 0.00293 0.00000 -0.00293 0.00000 0.00293 0.07489 ====== For Atom 2, occupations for correlated orbitals. lpawu = 2 Atom 2. Occ. for lpawu and for spin 1 = 3.05024 Atom 2. Occ. for lpawu and for spin 2 = 4.91750 => On atom 2, local Mag. for lpawu is 1.867264 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 0.96682 -0.00030 0.00338 -0.00030 0.00000 -0.00030 0.96682 0.00169 0.00030 -0.00293 0.00338 0.00169 0.07489 0.00169 0.00000 -0.00030 0.00030 0.00169 0.96682 0.00293 0.00000 -0.00293 0.00000 0.00293 0.07489 Occupation matrix for spin 2 0.97199 -0.00022 -0.00060 -0.00022 0.00000 -0.00022 0.97199 -0.00030 0.00022 0.00052 -0.00060 -0.00030 1.00076 -0.00030 0.00000 -0.00022 0.00022 -0.00030 0.97199 -0.00052 0.00000 0.00052 0.00000 -0.00052 1.00076 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 46.937E-10; max= 54.134E-08 reduced coordinates (array xred) for 4 atoms 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.250000000000 0.500000000000 0.500000000000 0.750000000000 rms dE/dt= 8.5880E-31; max dE/dt= 2.1036E-30; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.09554174601640 2.09554174601640 -0.00000000000000 3 2.09554174601640 2.09554174601640 2.09554174601640 4 4.19108349203280 4.19108349203280 2.09554174601640 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 -0.00000000000000 4 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 6.6402433E-32 6.6402433E-32 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 -0.00000000000000 4 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 3.4145501E-30 3.4145501E-30 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.920000000000 7.920000000000 7.920000000000 bohr = 4.191083492033 4.191083492033 4.191083492033 angstroms prteigrs : about to open file tdftu_2o_EIG Fermi (or HOMO) energy (hartree) = 0.38587 Average Vxc (hartree)= -0.45927 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 40, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.55039 -3.46935 -2.07719 -2.07557 -2.07549 -1.99670 -1.99572 -1.99556 -0.36450 -0.33073 0.04522 0.05158 0.07554 0.10981 0.13353 0.13431 0.13999 0.16825 0.18821 0.20073 0.22597 0.22794 0.25773 0.26674 0.46243 0.48525 0.52607 0.64587 0.69044 0.74987 0.81050 0.89620 0.90151 0.94485 1.01447 1.10057 1.19332 1.20443 1.24176 1.31930 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 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 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 7.59945249119246E+01 hartree : 9.56010370148421E+01 xc : -1.95981279511897E+01 Ewald energy : -2.38122809319194E+02 psp_core : 1.02740489069164E+01 local_psp : -2.86155464411375E+02 spherical_terms : -1.11534390161847E+01 internal : -3.73160229864260E+02 '-kT*entropy' : -1.07212062848557E-14 total_energy : -3.73160229864260E+02 total_energy_eV : -1.01542062561222E+04 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -3.54729491662088E+01 Ewald energy : -2.38122809319194E+02 psp_core : 1.02740489069164E+01 xc_dc : -8.97275080123882E+01 spherical_terms : -2.01111008292716E+01 internal : -3.73160318420146E+02 '-kT*entropy' : -1.07212062848557E-14 total_energy_dc : -3.73160318420146E+02 total_energy_dc_eV : -1.01542086658504E+04 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.42947062E-02 sigma(3 2)= -7.66106758E-05 sigma(2 2)= 1.42947062E-02 sigma(3 1)= -7.66106758E-05 sigma(3 3)= 1.42947062E-02 sigma(2 1)= 7.66106758E-05 -Cartesian components of stress tensor (GPa) [Pressure= -4.2056E+02 GPa] - sigma(1 1)= 4.20564707E+02 sigma(3 2)= -2.25396352E+00 - sigma(2 2)= 4.20564707E+02 sigma(3 1)= -2.25396352E+00 - sigma(3 3)= 4.20564707E+02 sigma(2 1)= 2.25396352E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr amu 5.86900000E+01 1.59994000E+01 chksymbreak 0 ecut 1.50000000E+01 Hartree etotal -3.7316031842E+02 fcart -6.6402433099E-32 -6.6402433099E-32 6.6402433099E-32 -6.6402433099E-32 -6.6402433099E-32 6.6402433099E-32 6.6402433099E-32 6.6402433099E-32 -6.6402433099E-32 6.6402433099E-32 6.6402433099E-32 -6.6402433099E-32 - fftalg 312 ixc -101130 jpawu 2.93994603E-02 0.00000000E+00 Hartree kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.12005714E+01 lpawu 2 -1 P mkmem 3 natom 4 nband 40 ngfft 20 20 40 ngfftdg 30 30 60 nkpt 3 nspden 2 nstep 50 nsym 24 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 pawecutdg 3.00000000E+01 Hartree rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 166 spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten 1.4294706245E-02 1.4294706245E-02 1.4294706245E-02 -7.6610675849E-05 -7.6610675849E-05 7.6610675849E-05 symafm 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1 0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1 1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1 -1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1 -1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1 1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1 -1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1 1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1 tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000 toldfe 1.00000000E-08 Hartree tsmear 1.50000000E-02 Hartree typat 1 1 2 2 upawu 2.93994603E-01 0.00000000E+00 Hartree usepawu 1 useylm 1 wtk 0.25000 0.50000 0.25000 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33 2.0955417460E+00 2.0955417460E+00 2.0955417460E+00 4.1910834920E+00 4.1910834920E+00 2.0955417460E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33 3.9600000000E+00 3.9600000000E+00 3.9600000000E+00 7.9200000000E+00 7.9200000000E+00 3.9600000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -2.7710718120E-17 2.7710718120E-17 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 znucl 28.00000 8.00000 ================================================================================ - 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= 11.8 wall= 11.8 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 1 COMMENTs to log file. +Overall time at end (sec) : cpu= 11.8 wall= 11.8