.Version 9.11.6.1 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu11.4 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 : Sun 25 Feb 2024. - ( at 14h57 ) - input file -> /home/jzwanzig/local/src/abinit-develop/tmp-build/tests/Test_suite/tutorial_tnuc_1/tnuc_1.abi - output file -> tnuc_1.abo - root for input files -> tnuc_1i - root for output files -> tnuc_1o Symmetries : space group P4_2/m n m (#136); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 6 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 17 mffmem = 1 mkmem = 30 mpw = 927 nfft = 16200 nkpt = 30 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 36 nfftf = 31104 ================================================================================ P This job should need less than 20.461 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 7.216 Mbytes ; DEN or POT disk file : 0.239 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 3 , fftalg0 =512 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 8.0298189198E+00 8.0298189198E+00 5.1240093322E+00 Bohr amu 2.80855000E+01 1.59994000E+01 ecut 1.50000000E+01 Hartree - fftalg 512 ixc 11 kpt 6.25000000E-02 6.25000000E-02 8.33333333E-02 1.87500000E-01 6.25000000E-02 8.33333333E-02 3.12500000E-01 6.25000000E-02 8.33333333E-02 4.37500000E-01 6.25000000E-02 8.33333333E-02 1.87500000E-01 1.87500000E-01 8.33333333E-02 3.12500000E-01 1.87500000E-01 8.33333333E-02 4.37500000E-01 1.87500000E-01 8.33333333E-02 3.12500000E-01 3.12500000E-01 8.33333333E-02 4.37500000E-01 3.12500000E-01 8.33333333E-02 4.37500000E-01 4.37500000E-01 8.33333333E-02 6.25000000E-02 6.25000000E-02 2.50000000E-01 1.87500000E-01 6.25000000E-02 2.50000000E-01 3.12500000E-01 6.25000000E-02 2.50000000E-01 4.37500000E-01 6.25000000E-02 2.50000000E-01 1.87500000E-01 1.87500000E-01 2.50000000E-01 3.12500000E-01 1.87500000E-01 2.50000000E-01 4.37500000E-01 1.87500000E-01 2.50000000E-01 3.12500000E-01 3.12500000E-01 2.50000000E-01 4.37500000E-01 3.12500000E-01 2.50000000E-01 4.37500000E-01 4.37500000E-01 2.50000000E-01 6.25000000E-02 6.25000000E-02 4.16666667E-01 1.87500000E-01 6.25000000E-02 4.16666667E-01 3.12500000E-01 6.25000000E-02 4.16666667E-01 4.37500000E-01 6.25000000E-02 4.16666667E-01 1.87500000E-01 1.87500000E-01 4.16666667E-01 3.12500000E-01 1.87500000E-01 4.16666667E-01 4.37500000E-01 1.87500000E-01 4.16666667E-01 3.12500000E-01 3.12500000E-01 4.16666667E-01 4.37500000E-01 3.12500000E-01 4.16666667E-01 4.37500000E-01 4.37500000E-01 4.16666667E-01 kptrlatt 8 0 0 0 8 0 0 0 6 kptrlen 3.07440560E+01 P mkmem 30 natom 6 nband 17 ngfft 30 30 18 ngfftdg 36 36 24 nkpt 30 nstep 10 nsym 16 ntypat 2 nucefg 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 0.000000 pawecutdg 2.00000000E+01 Hartree prtden 0 prteig 0 prtwf 0 quadmom 0.00000000E+00 -2.55800000E-02 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 136 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 tolvrs 1.00000000E-18 typat 1 1 2 2 2 2 useylm 1 wtk 0.02083 0.04167 0.04167 0.04167 0.02083 0.04167 0.04167 0.02083 0.04167 0.02083 0.02083 0.04167 0.04167 0.04167 0.02083 0.04167 0.04167 0.02083 0.04167 0.02083 0.02083 0.04167 0.04167 0.04167 0.02083 0.04167 0.04167 0.02083 0.04167 0.02083 xangst 1.3300635007E-19 5.2959264709E-20 -2.2615008167E-16 2.1245985807E+00 2.1245985807E+00 1.3557544776E+00 1.3028102011E+00 1.3028102011E+00 -2.2615008167E-16 3.4274087819E+00 8.2178837958E-01 1.3557544776E+00 8.2178837958E-01 3.4274087819E+00 1.3557544776E+00 2.9463869603E+00 2.9463869603E+00 -2.2615008167E-16 xcart 2.5134557556E-19 1.0007850650E-19 -4.2736171928E-16 4.0149094599E+00 4.0149094599E+00 2.5620046661E+00 2.4619544833E+00 2.4619544833E+00 -4.2736171928E-16 6.4768639432E+00 1.5529549766E+00 2.5620046661E+00 1.5529549766E+00 6.4768639432E+00 2.5620046661E+00 5.5678644365E+00 5.5678644365E+00 -4.2736171928E-16 xred 3.1301524738E-20 1.2463357829E-20 -8.3403774579E-17 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 3.0660149474E-01 3.0660149474E-01 -8.3403774579E-17 8.0660149474E-01 1.9339850526E-01 5.0000000000E-01 1.9339850526E-01 8.0660149474E-01 5.0000000000E-01 6.9339850526E-01 6.9339850526E-01 -8.3403774579E-17 znucl 14.00000 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: 6, nkpt: 30, mband: 17, nsppol: 1, nspinor: 1, nspden: 1, mpw: 927, } cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 8.0298189 0.0000000 0.0000000 G(1)= 0.1245358 0.0000000 0.0000000 R(2)= 0.0000000 8.0298189 0.0000000 G(2)= 0.0000000 0.1245358 0.0000000 R(3)= 0.0000000 0.0000000 5.1240093 G(3)= 0.0000000 0.0000000 0.1951597 Unit cell volume ucvol= 3.3038583E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 18 ecut(hartree)= 15.000 => boxcut(ratio)= 2.01489 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 24 ecut(hartree)= 20.000 => boxcut(ratio)= 2.22698 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 24.797235 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/jzwanzig/local/src/abinit-develop/tests/Psps_for_tests/Si.GGA-PBE-rpaw-1.55.abinit - pspatm: opening atomic psp file /home/jzwanzig/local/src/abinit-develop/tests/Psps_for_tests/Si.GGA-PBE-rpaw-1.55.abinit - Paw atomic data for element Si - Generated by atompaw v3.0.1.3 & AtomPAW2Abinit v3.3.1 - 14.00000 4.00000 20120814 znucl, zion, pspdat 7 11 1 0 663 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.56696712 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.82130E-03 BB= 0.11498E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 658 , AA= 0.82130E-03 BB= 0.11498E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 740 , AA= 0.82130E-03 BB= 0.11498E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 819 , AA= 0.82130E-03 BB= 0.11498E-01 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 870 , AA= 0.82130E-03 BB= 0.11498E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 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/jzwanzig/local/src/abinit-develop/tests/Psps_for_tests/O.GGA-PBE-rpaw-1.45.abinit - pspatm: opening atomic psp file /home/jzwanzig/local/src/abinit-develop/tests/Psps_for_tests/O.GGA-PBE-rpaw-1.45.abinit - Paw atomic data for element O - Generated by atompaw v3.0.1.3 & AtomPAW2Abinit v3.3.1 - 8.00000 6.00000 20120814 znucl, zion, pspdat 7 11 1 0 775 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.46198590 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 775 , AA= 0.11605E-02 BB= 0.92841E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 770 , AA= 0.11605E-02 BB= 0.92841E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 781 , AA= 0.11605E-02 BB= 0.92841E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 977 , AA= 0.11605E-02 BB= 0.92841E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 999 , AA= 0.11605E-02 BB= 0.92841E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 9.09546953E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 916.479 916.456 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-18, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -72.837676194835 -7.284E+01 1.649E-01 1.995E+01 ETOT 2 -72.779057764186 5.862E-02 1.643E-02 5.072E+00 ETOT 3 -72.759895099517 1.916E-02 2.727E-03 3.352E-01 ETOT 4 -72.760425109751 -5.300E-04 7.351E-04 3.562E-03 ETOT 5 -72.760439312969 -1.420E-05 4.109E-04 5.063E-04 ETOT 6 -72.760439241283 7.169E-08 1.497E-03 7.062E-06 ETOT 7 -72.760439325731 -8.445E-08 3.129E-04 1.900E-06 ETOT 8 -72.760439336271 -1.054E-08 8.306E-04 5.934E-08 ETOT 9 -72.760439336016 2.547E-10 1.031E-04 4.882E-09 ETOT 10 -72.760439335965 5.107E-11 2.449E-04 5.743E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.49834172E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.49834172E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.26817840E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; density residual= 5.743E-10 exceeds tolvrs= 1.000E-18 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0298189, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0298189, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.1240093, ] lattice_lengths: [ 8.02982, 8.02982, 5.12401, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.3038583E+02 convergence: {deltae: 5.107E-11, res2: 5.743E-10, residm: 2.449E-04, diffor: null, } etotal : -7.27604393E+01 entropy : 0.00000000E+00 fermie : 2.75068688E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.49834172E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.49834172E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.26817840E-04, ] pressure_GPa: -1.0067E+01 xred : - [ 3.1302E-20, 1.2463E-20, -8.3404E-17, Si] - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Si] - [ 3.0660E-01, 3.0660E-01, -8.3404E-17, O] - [ 8.0660E-01, 1.9340E-01, 5.0000E-01, O] - [ 1.9340E-01, 8.0660E-01, 5.0000E-01, O] - [ 6.9340E-01, 6.9340E-01, -8.3404E-17, O] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ 1.72712439E-04, 1.72712439E-04, -0.00000000E+00, ] - [ 1.72712439E-04, -1.72712439E-04, -0.00000000E+00, ] - [ -1.72712439E-04, 1.72712439E-04, -0.00000000E+00, ] - [ -1.72712439E-04, -1.72712439E-04, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 2.44252274E-04, mean: 1.62834849E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.56697 0.75470781 2 1.56697 0.75470781 3 1.46199 4.90436352 4 1.46199 4.90436352 5 1.46199 4.90436352 6 1.46199 4.90436352 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 2.839641499787773 Compensation charge over fine fft grid = 2.839429974739811 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.32655 -0.00840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00840 -0.24547 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10503 0.00000 -0.00001 -0.03203 0.00000 0.00001 0.00000 0.00000 0.00000 0.10507 0.00000 0.00000 -0.03203 0.00000 0.00000 0.00000 -0.00001 0.00000 0.10503 0.00001 0.00000 -0.03203 0.00000 0.00000 -0.03203 0.00000 0.00001 -0.81235 0.00000 -0.00012 0.00000 0.00000 0.00000 -0.03203 0.00000 0.00000 -0.81230 0.00000 0.00000 0.00000 0.00001 0.00000 -0.03203 -0.00012 0.00000 -0.81235 Atom # 6 0.41946 1.41937 0.00060 0.00000 0.00060 0.00045 0.00000 0.00045 1.41937 4.81627 0.00200 0.00000 0.00200 0.00151 0.00000 0.00151 0.00060 0.00200 -0.32881 0.00000 -0.00229 -0.32620 0.00000 -0.00192 0.00000 0.00000 0.00000 -0.33021 0.00000 0.00000 -0.32738 0.00000 0.00060 0.00200 -0.00229 0.00000 -0.32881 -0.00192 0.00000 -0.32620 0.00045 0.00151 -0.32620 0.00000 -0.00192 -0.30790 0.00000 -0.00161 0.00000 0.00000 0.00000 -0.32738 0.00000 0.00000 -0.30888 0.00000 0.00045 0.00151 -0.00192 0.00000 -0.32620 -0.00161 0.00000 -0.30790 Augmentation waves occupancies Rhoij: Atom # 1 1.09632 -0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00271 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78203 0.00000 -0.04248 -0.00621 0.00000 0.00039 0.00000 0.00000 0.00000 0.86271 0.00000 0.00000 -0.00756 0.00000 0.00000 0.00000 -0.04248 0.00000 0.78203 0.00039 0.00000 -0.00621 0.00000 0.00000 -0.00621 0.00000 0.00039 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00756 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00039 0.00000 -0.00621 -0.00001 0.00000 0.00007 Atom # 6 2.56482 -0.14029 0.01444 0.00000 0.01444 -0.04036 0.00000 -0.04036 -0.14029 0.01429 0.00430 0.00000 0.00430 0.00745 0.00000 0.00745 0.01444 0.00430 0.91445 0.00000 -0.23804 0.29671 0.00000 0.02285 0.00000 0.00000 0.00000 0.72149 0.00000 0.00000 0.32641 0.00000 0.01444 0.00430 -0.23804 0.00000 0.91445 0.02285 0.00000 0.29671 -0.04036 0.00745 0.29671 0.00000 0.02285 0.19012 0.00000 0.08667 0.00000 0.00000 0.00000 0.32641 0.00000 0.00000 0.22336 0.00000 -0.04036 0.00745 0.02285 0.00000 0.29671 0.08667 0.00000 0.19012 Electric Field Gradient Calculation atom : 1 typat : 1 Nuclear quad. mom. (barns) : 0.0000 Cq (MHz) : 0.0000 eta : 0.0000 efg eigval (au) : -0.152323 ; (V/m^2) : -1.48017693E+21 - eigvec : -0.000000 -0.000000 -1.000000 efg eigval (au) : -0.054274 ; (V/m^2) : -5.27401886E+20 - eigvec : 0.707107 -0.707107 0.000000 efg eigval (au) : 0.206597 ; (V/m^2) : 2.00757882E+21 - eigvec : 0.707107 0.707107 -0.000000 total efg : 0.076161 0.130436 -0.000000 total efg : 0.130436 0.076161 -0.000000 total efg : -0.000000 -0.000000 -0.152323 efg_el : 0.095557 0.004024 -0.000000 efg_el : 0.004024 0.095557 -0.000000 efg_el : -0.000000 -0.000000 -0.191114 efg_ion : -0.099183 0.005966 0.000000 efg_ion : 0.005966 -0.099183 0.000000 efg_ion : 0.000000 0.000000 0.198365 efg_paw : 0.079787 0.120445 0.000000 efg_paw : 0.120445 0.079787 0.000000 efg_paw : 0.000000 0.000000 -0.159574 atom : 2 typat : 1 Nuclear quad. mom. (barns) : 0.0000 Cq (MHz) : 0.0000 eta : 0.0000 efg eigval (au) : -0.152323 ; (V/m^2) : -1.48017693E+21 - eigvec : 0.000000 0.000000 1.000000 efg eigval (au) : -0.054274 ; (V/m^2) : -5.27401886E+20 - eigvec : 0.707107 0.707107 0.000000 efg eigval (au) : 0.206597 ; (V/m^2) : 2.00757882E+21 - eigvec : 0.707107 -0.707107 0.000000 total efg : 0.076161 -0.130436 0.000000 total efg : -0.130436 0.076161 0.000000 total efg : 0.000000 0.000000 -0.152323 efg_el : 0.095557 -0.004024 0.000000 efg_el : -0.004024 0.095557 0.000000 efg_el : 0.000000 0.000000 -0.191114 efg_ion : -0.099183 -0.005966 0.000000 efg_ion : -0.005966 -0.099183 0.000000 efg_ion : 0.000000 0.000000 0.198365 efg_paw : 0.079787 -0.120445 0.000000 efg_paw : -0.120445 0.079787 0.000000 efg_paw : 0.000000 0.000000 -0.159574 atom : 3 typat : 2 Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 6.6150 eta : 0.1403 efg eigval (au) : -1.100599 ; (V/m^2) : -1.06949233E+22 - eigvec : 0.707107 -0.707107 0.000000 efg eigval (au) : 0.473085 ; (V/m^2) : 4.59714112E+21 - eigvec : 0.000000 0.000000 -1.000000 efg eigval (au) : 0.627514 ; (V/m^2) : 6.09778216E+21 - eigvec : 0.707107 0.707107 0.000000 total efg : -0.236543 0.864057 0.000000 total efg : 0.864057 -0.236543 0.000000 total efg : 0.000000 0.000000 0.473085 efg_el : -0.036290 -0.075078 0.000000 efg_el : -0.075078 -0.036290 0.000000 efg_el : 0.000000 0.000000 0.072579 efg_ion : -0.016807 0.291185 -0.000000 efg_ion : 0.291185 -0.016807 -0.000000 efg_ion : -0.000000 -0.000000 0.033615 efg_paw : -0.183446 0.647950 0.000000 efg_paw : 0.647950 -0.183446 0.000000 efg_paw : 0.000000 0.000000 0.366891 atom : 4 typat : 2 Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 6.6150 eta : 0.1403 efg eigval (au) : -1.100599 ; (V/m^2) : -1.06949233E+22 - eigvec : 0.707107 0.707107 0.000000 efg eigval (au) : 0.473085 ; (V/m^2) : 4.59714112E+21 - eigvec : 0.000000 0.000000 1.000000 efg eigval (au) : 0.627514 ; (V/m^2) : 6.09778216E+21 - eigvec : -0.707107 0.707107 0.000000 total efg : -0.236543 -0.864057 0.000000 total efg : -0.864057 -0.236543 0.000000 total efg : 0.000000 0.000000 0.473085 efg_el : -0.036290 0.075078 0.000000 efg_el : 0.075078 -0.036290 0.000000 efg_el : 0.000000 0.000000 0.072579 efg_ion : -0.016807 -0.291185 0.000000 efg_ion : -0.291185 -0.016807 0.000000 efg_ion : 0.000000 0.000000 0.033615 efg_paw : -0.183446 -0.647950 0.000000 efg_paw : -0.647950 -0.183446 0.000000 efg_paw : 0.000000 0.000000 0.366891 atom : 5 typat : 2 Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 6.6150 eta : 0.1403 efg eigval (au) : -1.100599 ; (V/m^2) : -1.06949233E+22 - eigvec : 0.707107 0.707107 0.000000 efg eigval (au) : 0.473085 ; (V/m^2) : 4.59714112E+21 - eigvec : 0.000000 0.000000 1.000000 efg eigval (au) : 0.627514 ; (V/m^2) : 6.09778216E+21 - eigvec : -0.707107 0.707107 0.000000 total efg : -0.236543 -0.864057 0.000000 total efg : -0.864057 -0.236543 0.000000 total efg : 0.000000 0.000000 0.473085 efg_el : -0.036290 0.075078 0.000000 efg_el : 0.075078 -0.036290 0.000000 efg_el : 0.000000 0.000000 0.072579 efg_ion : -0.016807 -0.291185 0.000000 efg_ion : -0.291185 -0.016807 0.000000 efg_ion : 0.000000 0.000000 0.033615 efg_paw : -0.183446 -0.647950 0.000000 efg_paw : -0.647950 -0.183446 0.000000 efg_paw : 0.000000 0.000000 0.366891 atom : 6 typat : 2 Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 6.6150 eta : 0.1403 efg eigval (au) : -1.100599 ; (V/m^2) : -1.06949233E+22 - eigvec : 0.707107 -0.707107 0.000000 efg eigval (au) : 0.473085 ; (V/m^2) : 4.59714112E+21 - eigvec : -0.000000 -0.000000 -1.000000 efg eigval (au) : 0.627514 ; (V/m^2) : 6.09778216E+21 - eigvec : 0.707107 0.707107 -0.000000 total efg : -0.236543 0.864057 -0.000000 total efg : 0.864057 -0.236543 -0.000000 total efg : -0.000000 -0.000000 0.473085 efg_el : -0.036290 -0.075078 -0.000000 efg_el : -0.075078 -0.036290 -0.000000 efg_el : -0.000000 -0.000000 0.072579 efg_ion : -0.016807 0.291185 0.000000 efg_ion : 0.291185 -0.016807 0.000000 efg_ion : 0.000000 0.000000 0.033615 efg_paw : -0.183446 0.647950 0.000000 efg_paw : 0.647950 -0.183446 0.000000 efg_paw : 0.000000 0.000000 0.366891 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 86.905E-08; max= 24.493E-05 reduced coordinates (array xred) for 6 atoms 0.000000000000 0.000000000000 -0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.306601494740 0.306601494740 -0.000000000000 0.806601494740 0.193398505260 0.500000000000 0.193398505260 0.806601494740 0.500000000000 0.693398505260 0.693398505260 -0.000000000000 rms dE/dt= 9.2457E-04; max dE/dt= 1.3868E-03; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 -0.001386849610 -0.001386849610 0.000000000000 4 -0.001386849610 0.001386849610 0.000000000000 5 0.001386849610 -0.001386849610 0.000000000000 6 0.001386849610 0.001386849610 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 2.12459858073147 2.12459858073147 1.35575447760135 3 1.30281020114950 1.30281020114950 -0.00000000000000 4 3.42740878188097 0.82178837958197 1.35575447760135 5 0.82178837958197 3.42740878188097 1.35575447760135 6 2.94638696031343 2.94638696031343 -0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 0.00017271243895 0.00017271243895 -0.00000000000000 4 0.00017271243895 -0.00017271243895 -0.00000000000000 5 -0.00017271243895 0.00017271243895 -0.00000000000000 6 -0.00017271243895 -0.00017271243895 -0.00000000000000 frms,max,avg= 1.1514163E-04 1.7271244E-04 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 0.00888122994999 0.00888122994999 -0.00000000000000 4 0.00888122994999 -0.00888122994999 -0.00000000000000 5 -0.00888122994999 0.00888122994999 -0.00000000000000 6 -0.00888122994999 -0.00888122994999 -0.00000000000000 frms,max,avg= 5.9208200E-03 8.8812299E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 8.029818919800 8.029818919800 5.124009332200 bohr = 4.249197161463 4.249197161463 2.711508955203 angstroms Fermi (or HOMO) energy (hartree) = 0.27507 Average Vxc (hartree)= -0.43294 Eigenvalues (hartree) for nkpt= 30 k points: kpt# 1, nband= 17, wtk= 0.02083, kpt= 0.0625 0.0625 0.0833 (reduced coord) -0.52718 -0.41443 -0.40585 -0.39202 -0.10545 0.04536 0.05330 0.07393 0.07961 0.10482 0.15629 0.15836 0.17468 0.24135 0.24489 0.27507 0.47267 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 : 3.33249676882580E+01 hartree : 1.56544877714563E+01 xc : -1.47051990713533E+01 Ewald energy : -6.28428443133894E+01 psp_core : 2.75298413001714E+00 local_psp : -4.87860263242627E+01 spherical_terms : 1.84118681168448E+00 total_energy : -7.27604433075894E+01 total_energy_eV : -1.97991235266658E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -8.20845911790569E-01 Ewald energy : -6.28428443133894E+01 psp_core : 2.75298413001714E+00 xc_dc : -1.17446476519207E+01 spherical_terms : -1.05085588881714E-01 total_energy_dc : -7.27604393359652E+01 total_energy_dc_eV : -1.97991224459319E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.49834172E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.49834172E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.26817840E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0067E+01 GPa] - sigma(1 1)= 1.02924750E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.02924750E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.61531119E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 8.0298189198E+00 8.0298189198E+00 5.1240093322E+00 Bohr amu 2.80855000E+01 1.59994000E+01 ecut 1.50000000E+01 Hartree etotal -7.2760439336E+01 fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 1.7271243895E-04 1.7271243895E-04 -0.0000000000E+00 1.7271243895E-04 -1.7271243895E-04 -0.0000000000E+00 -1.7271243895E-04 1.7271243895E-04 -0.0000000000E+00 -1.7271243895E-04 -1.7271243895E-04 -0.0000000000E+00 - fftalg 512 ixc 11 kpt 6.25000000E-02 6.25000000E-02 8.33333333E-02 1.87500000E-01 6.25000000E-02 8.33333333E-02 3.12500000E-01 6.25000000E-02 8.33333333E-02 4.37500000E-01 6.25000000E-02 8.33333333E-02 1.87500000E-01 1.87500000E-01 8.33333333E-02 3.12500000E-01 1.87500000E-01 8.33333333E-02 4.37500000E-01 1.87500000E-01 8.33333333E-02 3.12500000E-01 3.12500000E-01 8.33333333E-02 4.37500000E-01 3.12500000E-01 8.33333333E-02 4.37500000E-01 4.37500000E-01 8.33333333E-02 6.25000000E-02 6.25000000E-02 2.50000000E-01 1.87500000E-01 6.25000000E-02 2.50000000E-01 3.12500000E-01 6.25000000E-02 2.50000000E-01 4.37500000E-01 6.25000000E-02 2.50000000E-01 1.87500000E-01 1.87500000E-01 2.50000000E-01 3.12500000E-01 1.87500000E-01 2.50000000E-01 4.37500000E-01 1.87500000E-01 2.50000000E-01 3.12500000E-01 3.12500000E-01 2.50000000E-01 4.37500000E-01 3.12500000E-01 2.50000000E-01 4.37500000E-01 4.37500000E-01 2.50000000E-01 6.25000000E-02 6.25000000E-02 4.16666667E-01 1.87500000E-01 6.25000000E-02 4.16666667E-01 3.12500000E-01 6.25000000E-02 4.16666667E-01 4.37500000E-01 6.25000000E-02 4.16666667E-01 1.87500000E-01 1.87500000E-01 4.16666667E-01 3.12500000E-01 1.87500000E-01 4.16666667E-01 4.37500000E-01 1.87500000E-01 4.16666667E-01 3.12500000E-01 3.12500000E-01 4.16666667E-01 4.37500000E-01 3.12500000E-01 4.16666667E-01 4.37500000E-01 4.37500000E-01 4.16666667E-01 kptrlatt 8 0 0 0 8 0 0 0 6 kptrlen 3.07440560E+01 P mkmem 30 natom 6 nband 17 ngfft 30 30 18 ngfftdg 36 36 24 nkpt 30 nstep 10 nsym 16 ntypat 2 nucefg 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 0.000000 pawecutdg 2.00000000E+01 Hartree prtden 0 prteig 0 prtwf 0 quadmom 0.00000000E+00 -2.55800000E-02 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 136 strten 3.4983417229E-04 3.4983417229E-04 3.2681783968E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 tolvrs 1.00000000E-18 typat 1 1 2 2 2 2 useylm 1 wtk 0.02083 0.04167 0.04167 0.04167 0.02083 0.04167 0.04167 0.02083 0.04167 0.02083 0.02083 0.04167 0.04167 0.04167 0.02083 0.04167 0.04167 0.02083 0.04167 0.02083 0.02083 0.04167 0.04167 0.04167 0.02083 0.04167 0.04167 0.02083 0.04167 0.02083 xangst 1.3300635007E-19 5.2959264709E-20 -2.2615008167E-16 2.1245985807E+00 2.1245985807E+00 1.3557544776E+00 1.3028102011E+00 1.3028102011E+00 -2.2615008167E-16 3.4274087819E+00 8.2178837958E-01 1.3557544776E+00 8.2178837958E-01 3.4274087819E+00 1.3557544776E+00 2.9463869603E+00 2.9463869603E+00 -2.2615008167E-16 xcart 2.5134557556E-19 1.0007850650E-19 -4.2736171928E-16 4.0149094599E+00 4.0149094599E+00 2.5620046661E+00 2.4619544833E+00 2.4619544833E+00 -4.2736171928E-16 6.4768639432E+00 1.5529549766E+00 2.5620046661E+00 1.5529549766E+00 6.4768639432E+00 2.5620046661E+00 5.5678644365E+00 5.5678644365E+00 -4.2736171928E-16 xred 3.1301524738E-20 1.2463357829E-20 -8.3403774579E-17 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 3.0660149474E-01 3.0660149474E-01 -8.3403774579E-17 8.0660149474E-01 1.9339850526E-01 5.0000000000E-01 1.9339850526E-01 8.0660149474E-01 5.0000000000E-01 6.9339850526E-01 6.9339850526E-01 -8.3403774579E-17 znucl 14.00000 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] Specification of an extensible and portable file format for electronic structure and crystallographic data - X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete, - Comput. Material Science 43, 1056 (2008). - Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008 - - [2] First-principles calculation of electric field gradients in metals, semiconductors, and insulators. - J.W. Zwanziger, M. Torrent, Applied Magnetic Resonance 33, 447-456 (2008). - Comment: to be cited in case the computation of electric field gradient is used, i.e. nucefg>0 and usepaw=1. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2008 - - [3] 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 - - [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= 12.6 wall= 12.7 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 12.6 wall= 12.7